1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene

C228H308Cl3F13N12O4 — CID 160782062

IUPAC1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(C2=NC=NC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(CN(C)C)c1.CC(C)c1cccc(CNC(=O)OC(C)(C)C)c1.CC(C)c1cccc(N2CCC(F)(F)C2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(N2CC[C@@H](C)C2)c1.CC(C)c1cccc(N2CC[C@H](F)C2)c1.CCC(O)Cc1cccc(C(C)C)c1.CCc1cc(N=[N+]=[N-])cc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1Cl.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C15H23NO2.C14H21N.C13H17F2N.C13H18FN.C13H19NO.C13H20O.C12H14N2.C12H19N.C12H18.C11H13F3.C11H15N3.C11H13N.2C10H13Cl.3C10H13F.C10H14.C9H10ClF.C9H9F3/c1-11(2)13-8-6-7-12(9-13)10-16-14(17)18-15(3,4)5;1-11(2)13-5-4-6-14(9-13)15-8-7-12(3)10-15;1-10(2)11-4-3-5-12(8-11)16-7-6-13(14,15)9-16;1-10(2)11-4-3-5-13(8-11)15-7-6-12(14)9-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-4-13(14)9-11-6-5-7-12(8-11)10(2)3;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-10(2)12-7-5-6-11(8-12)9-13(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-4-9-5-10(8(2)3)7-11(6-9)13-14-12;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;2*1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-5(2)6-3-7(10)9(12)8(11)4-6/h6-9,11H,10H2,1-5H3,(H,16,17);4-6,9,11-12H,7-8,10H2,1-3H3;3-5,8,10H,6-7,9H2,1-2H3;3-5,8,10,12H,6-7,9H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;5-8,10,13-14H,4,9H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,9H2,1-4H3;5-10H,1-4H3;4-7H,1-3H3;5-8H,4H2,1-3H3;4-6,8H,1-3H3;5*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-5H,1-2H3/t;12-;;12-;;;;;;;;;;;;;;;;/m.1.0................/s1
InChIKeySASDEUSRMIFVIQ-LNJVUPJYSA-N
MW3634.38 g/mol
LogP68.43
Rot. Bonds35

About 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene

1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene (PubChem CID 160782062) has the molecular formula C228H308Cl3F13N12O4 and a molecular weight of 3634.38 g/mol. Its IUPAC name is 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene
PubChem CID160782062
Molecular FormulaC228H308Cl3F13N12O4
Molecular Weight3634.38 g/mol
Exact Mass3630.31
IUPAC Name1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(C2=NC=NC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(CN(C)C)c1.CC(C)c1cccc(CNC(=O)OC(C)(C)C)c1.CC(C)c1cccc(N2CCC(F)(F)C2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(N2CC[C@@H](C)C2)c1.CC(C)c1cccc(N2CC[C@H](F)C2)c1.CCC(O)Cc1cccc(C(C)C)c1.CCc1cc(N=[N+]=[N-])cc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1Cl.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C15H23NO2.C14H21N.C13H17F2N.C13H18FN.C13H19NO.C13H20O.C12H14N2.C12H19N.C12H18.C11H13F3.C11H15N3.C11H13N.2C10H13Cl.3C10H13F.C10H14.C9H10ClF.C9H9F3/c1-11(2)13-8-6-7-12(9-13)10-16-14(17)18-15(3,4)5;1-11(2)13-5-4-6-14(9-13)15-8-7-12(3)10-15;1-10(2)11-4-3-5-12(8-11)16-7-6-13(14,15)9-16;1-10(2)11-4-3-5-13(8-11)15-7-6-12(14)9-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-4-13(14)9-11-6-5-7-12(8-11)10(2)3;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-10(2)12-7-5-6-11(8-12)9-13(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-4-9-5-10(8(2)3)7-11(6-9)13-14-12;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;2*1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-5(2)6-3-7(10)9(12)8(11)4-6/h6-9,11H,10H2,1-5H3,(H,16,17);4-6,9,11-12H,7-8,10H2,1-3H3;3-5,8,10H,6-7,9H2,1-2H3;3-5,8,10,12H,6-7,9H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;5-8,10,13-14H,4,9H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,9H2,1-4H3;5-10H,1-4H3;4-7H,1-3H3;5-8H,4H2,1-3H3;4-6,8H,1-3H3;5*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-5H,1-2H3/t;12-;;12-;;;;;;;;;;;;;;;;/m.1.0................/s1
InChIKeySASDEUSRMIFVIQ-LNJVUPJYSA-N
XLogP68.43
TPSA181.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003634.38
LogP ≤ 568.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene (CID 160782062) is 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(C2=NC=NC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(CN(C)C)c1.CC(C)c1cccc(CNC(=O)OC(C)(C)C)c1.CC(C)c1cccc(N2CCC(F)(F)C2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(N2CC[C@@H](C)C2)c1.CC(C)c1cccc(N2CC[C@H](F)C2)c1.CCC(O)Cc1cccc(C(C)C)c1.CCc1cc(N=[N+]=[N-])cc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1Cl.Cc1cccc(C(C)C)c1F.
What is the InChIKey of 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene?
The InChIKey is SASDEUSRMIFVIQ-LNJVUPJYSA-N. The full InChI is InChI=1S/C15H23NO2.C14H21N.C13H17F2N.C13H18FN.C13H19NO.C13H20O.C12H14N2.C12H19N.C12H18.C11H13F3.C11H15N3.C11H13N.2C10H13Cl.3C10H13F.C10H14.C9H10ClF.C9H9F3/c1-11(2)13-8-6-7-12(9-13)10-16-14(17)18-15(3,4)5;1-11(2)13-5-4-6-14(9-13)15-8-7-12(3)10-15;1-10(2)11-4-3-5-12(8-11)16-7-6-13(14,15)9-16;1-10(2)11-4-3-5-13(8-11)15-7-6-12(14)9-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-4-13(14)9-11-6-5-7-12(8-11)10(2)3;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-10(2)12-7-5-6-11(8-12)9-13(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-4-9-5-10(8(2)3)7-11(6-9)13-14-12;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;2*1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-5(2)6-3-7(10)9(12)8(11)4-6/h6-9,11H,10H2,1-5H3,(H,16,17);4-6,9,11-12H,7-8,10H2,1-3H3;3-5,8,10H,6-7,9H2,1-2H3;3-5,8,10,12H,6-7,9H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;5-8,10,13-14H,4,9H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,9H2,1-4H3;5-10H,1-4H3;4-7H,1-3H3;5-8H,4H2,1-3H3;4-6,8H,1-3H3;5*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-5H,1-2H3/t;12-;;12-;;;;;;;;;;;;;;;;/m.1.0................/s1.
What are the key properties of 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene?
1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene has a molecular weight of 3634.38 g/mol, XLogP of 68.43, 35 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-ethyl-5-propan-2-ylbenzene;tert-butyl N-[(3-propan-2-ylphenyl)methyl]carbamate;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-3-methyl-5-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3,3-difluoro-1-(3-propan-2-ylphenyl)pyrrolidine;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;1,3-di(propan-2-yl)benzene;bis(1-fluoro-3-methyl-5-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;(3S)-3-fluoro-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;(3R)-3-methyl-1-(3-propan-2-ylphenyl)pyrrolidine;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(3-propan-2-ylphenyl)butan-2-ol;5-(4-propan-2-ylphenyl)-4H-imidazole;4-(3-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 160782062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).