1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline

C249H326Cl3F5N12O8 — CID 160961061

IUPAC1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline
SMILESC.CC(C)C1=CC(C)(C)CCC1=O.CC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCC2(CC1)CC2.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)c1cc(F)cc2cccnc12.CC(C)c1ccc(C(F)(F)F)c2cccnc12.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)c2cccnc12.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c3c(cc[n+]([O-])c13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1N(C)CCC3CCO2.CC(C)c1ccc2c3c1NCCC3CCO2.CC(C)c1cccc(N2CCC2)c1.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC1CC=C(C(C)C)CC1.Cc1ccc2ccc(C)c(C(C)C)c2n1
InChIInChI=1S/C15H21NO.C14H15NO2.C14H19NO.2C14H15NO.C14H17N.C13H12F3N.2C12H12FN.C12H13N.C12H17N.C12H13N.C12H16O.C11H18O.C11H18.C11H20.C10H18.C9H10Cl2.C9H11Cl.C9H16.C8H14.CH4/c1-10(2)12-4-5-13-14-11(7-9-17-13)6-8-16(3)15(12)14;1-9(2)11-3-4-12-13-10(6-8-17-12)5-7-15(16)14(11)13;3*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)13-10(3)5-7-12-8-6-11(4)15-14(12)13;1-8(2)9-5-6-11(13(14,15)16)10-4-3-7-17-12(9)10;1-8(2)9-5-6-11(13)10-4-3-7-14-12(9)10;1-8(2)11-7-10(13)6-9-4-3-5-14-12(9)11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-10(2)11-5-3-6-12(9-11)13-7-4-8-13;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-7-11(3,4)6-5-10(9)12;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;/h4-5,10-11H,6-9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3;3-4,9-10,15H,5-8H2,1-2H3;2*3-5,7,9H,6,8H2,1-2H3;5-9H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3;3-9H,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;3-9H,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7-8H,5-6H2,1-4H3;3,9H,4-8H2,1-2H3;5,9H,6-8H2,1-4H3;6,8-9H,4-5,7H2,1-3H3;3-6H,1-2H3;3-7H,1-2H3;6,8H,3-5,7H2,1-2H3;5,7H,3-4,6H2,1-2H3;1H4
InChIKeySXAANWFVJIUCQY-UHFFFAOYSA-N
MW3816.77 g/mol
LogP72.11
Rot. Bonds22

About 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline

1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline (PubChem CID 160961061) has the molecular formula C249H326Cl3F5N12O8 and a molecular weight of 3816.77 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline
PubChem CID160961061
Molecular FormulaC249H326Cl3F5N12O8
Molecular Weight3816.77 g/mol
Exact Mass3812.45
IUPAC Name1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline
SMILESC.CC(C)C1=CC(C)(C)CCC1=O.CC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCC2(CC1)CC2.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)c1cc(F)cc2cccnc12.CC(C)c1ccc(C(F)(F)F)c2cccnc12.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)c2cccnc12.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c3c(cc[n+]([O-])c13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1N(C)CCC3CCO2.CC(C)c1ccc2c3c1NCCC3CCO2.CC(C)c1cccc(N2CCC2)c1.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC1CC=C(C(C)C)CC1.Cc1ccc2ccc(C)c(C(C)C)c2n1
InChIInChI=1S/C15H21NO.C14H15NO2.C14H19NO.2C14H15NO.C14H17N.C13H12F3N.2C12H12FN.C12H13N.C12H17N.C12H13N.C12H16O.C11H18O.C11H18.C11H20.C10H18.C9H10Cl2.C9H11Cl.C9H16.C8H14.CH4/c1-10(2)12-4-5-13-14-11(7-9-17-13)6-8-16(3)15(12)14;1-9(2)11-3-4-12-13-10(6-8-17-12)5-7-15(16)14(11)13;3*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)13-10(3)5-7-12-8-6-11(4)15-14(12)13;1-8(2)9-5-6-11(13(14,15)16)10-4-3-7-17-12(9)10;1-8(2)9-5-6-11(13)10-4-3-7-14-12(9)10;1-8(2)11-7-10(13)6-9-4-3-5-14-12(9)11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-10(2)11-5-3-6-12(9-11)13-7-4-8-13;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-7-11(3,4)6-5-10(9)12;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;/h4-5,10-11H,6-9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3;3-4,9-10,15H,5-8H2,1-2H3;2*3-5,7,9H,6,8H2,1-2H3;5-9H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3;3-9H,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;3-9H,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7-8H,5-6H2,1-4H3;3,9H,4-8H2,1-2H3;5,9H,6-8H2,1-4H3;6,8-9H,4-5,7H2,1-3H3;3-6H,1-2H3;3-7H,1-2H3;6,8H,3-5,7H2,1-2H3;5,7H,3-4,6H2,1-2H3;1H4
InChIKeySXAANWFVJIUCQY-UHFFFAOYSA-N
XLogP72.11
TPSA221.02 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms277
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003816.77
LogP ≤ 572.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline (CID 160961061) is 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline is C.CC(C)C1=CC(C)(C)CCC1=O.CC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCC2(CC1)CC2.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)c1cc(F)cc2cccnc12.CC(C)c1ccc(C(F)(F)F)c2cccnc12.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)c2cccnc12.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c3c(cc[n+]([O-])c13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1N(C)CCC3CCO2.CC(C)c1ccc2c3c1NCCC3CCO2.CC(C)c1cccc(N2CCC2)c1.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC1CC=C(C(C)C)CC1.Cc1ccc2ccc(C)c(C(C)C)c2n1.
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline?
The InChIKey is SXAANWFVJIUCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C14H15NO2.C14H19NO.2C14H15NO.C14H17N.C13H12F3N.2C12H12FN.C12H13N.C12H17N.C12H13N.C12H16O.C11H18O.C11H18.C11H20.C10H18.C9H10Cl2.C9H11Cl.C9H16.C8H14.CH4/c1-10(2)12-4-5-13-14-11(7-9-17-13)6-8-16(3)15(12)14;1-9(2)11-3-4-12-13-10(6-8-17-12)5-7-15(16)14(11)13;3*1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)13-10(3)5-7-12-8-6-11(4)15-14(12)13;1-8(2)9-5-6-11(13(14,15)16)10-4-3-7-17-12(9)10;1-8(2)9-5-6-11(13)10-4-3-7-14-12(9)10;1-8(2)11-7-10(13)6-9-4-3-5-14-12(9)11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-10(2)11-5-3-6-12(9-11)13-7-4-8-13;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-7-11(3,4)6-5-10(9)12;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;/h4-5,10-11H,6-9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3;3-4,9-10,15H,5-8H2,1-2H3;2*3-5,7,9H,6,8H2,1-2H3;5-9H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3;3-9H,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;3-9H,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7-8H,5-6H2,1-4H3;3,9H,4-8H2,1-2H3;5,9H,6-8H2,1-4H3;6,8-9H,4-5,7H2,1-3H3;3-6H,1-2H3;3-7H,1-2H3;6,8H,3-5,7H2,1-2H3;5,7H,3-4,6H2,1-2H3;1H4.
What are the key properties of 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline?
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline has a molecular weight of 3816.77 g/mol, XLogP of 72.11, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one;2,7-dimethyl-8-propan-2-ylquinoline;5-fluoro-8-propan-2-ylquinoline;6-fluoro-8-propan-2-ylquinoline;methane;4-methyl-1-propan-2-ylcyclohexene;8-methyl-10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;8-oxido-10-propan-2-yl-2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-3,4-dihydro-2H-chromene;bis(10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene);10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene;1-(3-propan-2-ylphenyl)azetidine;3-propan-2-ylquinoline;8-propan-2-ylquinoline;6-propan-2-ylspiro[2.5]oct-6-ene;8-propan-2-yl-5-(trifluoromethyl)quinoline is sourced from PubChem (CID 160961061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).