1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine

C228H298BrCl2F11N10O8 — CID 160619260

IUPAC1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1cnc(C(C)C)cn1
InChIInChI=1S/C14H16.C13H14.C11H13N.C11H16O.C10H13Cl.C10H12F2.C10H13FO.C10H13F.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.3C9H13NO.C8H9F3N2.C8H12N2/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)9-4-5-10(11)8(3)6-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-6(2)8-5-9-7(3)4-10-8/h4-10H,1-3H3;3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);3-5H,1-2H3;4-6H,1-3H3
InChIKeyRGMKANNEFAWOQF-UHFFFAOYSA-N
MW3666.74 g/mol
LogP69.15
Rot. Bonds28

About 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine

1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 160619260) has the molecular formula C228H298BrCl2F11N10O8 and a molecular weight of 3666.74 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID160619260
Molecular FormulaC228H298BrCl2F11N10O8
Molecular Weight3666.74 g/mol
Exact Mass3662.16
IUPAC Name1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1cnc(C(C)C)cn1
InChIInChI=1S/C14H16.C13H14.C11H13N.C11H16O.C10H13Cl.C10H12F2.C10H13FO.C10H13F.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.3C9H13NO.C8H9F3N2.C8H12N2/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)9-4-5-10(11)8(3)6-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-6(2)8-5-9-7(3)4-10-8/h4-10H,1-3H3;3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);3-5H,1-2H3;4-6H,1-3H3
InChIKeyRGMKANNEFAWOQF-UHFFFAOYSA-N
XLogP69.15
TPSA243.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003666.74
LogP ≤ 569.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine (CID 160619260) is 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine is CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cnc(C(F)(F)F)cn1.CCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)c(=O)[nH]1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1cnc(C(C)C)cn1.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The InChIKey is RGMKANNEFAWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H14.C11H13N.C11H16O.C10H13Cl.C10H12F2.C10H13FO.C10H13F.C10H15NO.2C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.3C9H13NO.C8H9F3N2.C8H12N2/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)9-4-5-10(11)8(3)6-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-4-7(3)10-9(8)11;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-6(2)8-5-9-7(3)4-10-8/h4-10H,1-3H3;3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,4H2,1-3H3;2*4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-3H3,(H,10,11);3-5H,1-2H3;4-6H,1-3H3.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine?
1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 3666.74 g/mol, XLogP of 69.15, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2-ethoxy-5-propan-2-ylpyridine;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol;2-methyl-5-propan-2-ylpyrazine;6-methyl-3-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 160619260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).