1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene

C116H170Cl2F2N2O2S2 — CID 160664788

IUPAC1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene
SMILESC#Cc1ccc(CC(C)C)cc1.CC(C)CC1(C)CCC1.CC(C)CC1CC1.CC(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccn1.CC(C)Cc1cccs1.CC(C)Cc1nccs1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H16F2O.C12H14.C11H16O.C11H16.2C10H13Cl.C10H14.C9H13N.C9H18.C8H12S.C7H11NS.C7H14/c1-9(2)8-10-4-6-11(7-5-10)15-12(3,13)14;1-4-11-5-7-12(8-6-11)9-10(2)3;1-9(2)8-10-4-6-11(12-3)7-5-10;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-9-5-3-4-6-10-9;1-8(2)7-9(3)5-4-6-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;1-6(2)5-7-3-4-7/h4-7,9H,8H2,1-3H3;1,5-8,10H,9H2,2-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,8H,7H2,1-2H3;8H,4-7H2,1-3H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyRMDKSADLDUIBDH-UHFFFAOYSA-N
MW1797.68 g/mol
LogP36.03
Rot. Bonds27

About 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene

1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene (PubChem CID 160664788) has the molecular formula C116H170Cl2F2N2O2S2 and a molecular weight of 1797.68 g/mol. Its IUPAC name is 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene.

Molecular Properties

Compound Name1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene
PubChem CID160664788
Molecular FormulaC116H170Cl2F2N2O2S2
Molecular Weight1797.68 g/mol
Exact Mass1795.20
IUPAC Name1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene
SMILESC#Cc1ccc(CC(C)C)cc1.CC(C)CC1(C)CCC1.CC(C)CC1CC1.CC(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccn1.CC(C)Cc1cccs1.CC(C)Cc1nccs1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H16F2O.C12H14.C11H16O.C11H16.2C10H13Cl.C10H14.C9H13N.C9H18.C8H12S.C7H11NS.C7H14/c1-9(2)8-10-4-6-11(7-5-10)15-12(3,13)14;1-4-11-5-7-12(8-6-11)9-10(2)3;1-9(2)8-10-4-6-11(12-3)7-5-10;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-9-5-3-4-6-10-9;1-8(2)7-9(3)5-4-6-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;1-6(2)5-7-3-4-7/h4-7,9H,8H2,1-3H3;1,5-8,10H,9H2,2-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,8H,7H2,1-2H3;8H,4-7H2,1-3H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyRMDKSADLDUIBDH-UHFFFAOYSA-N
XLogP36.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001797.68
LogP ≤ 536.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene with MolForge

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Related Compounds

1-Chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;3-methyl-3-(2-methylpropyl)oxetane;2-methylpropylbenzene;4-(2-methylpropyl)benzonitrile;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 160718001
1-Chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene
CID 162075059
1-chloro-4-ethylbenzene;1-chloro-4-ethyl-2-methylbenzene;ethylbenzene;4-ethylbenzonitrile;1-ethyl-4-fluorobenzene;1-ethyl-4-fluoro-2-methylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;bis(2-ethylpyridine);4-ethylpyridine;5-ethyl-1,3-thiazole;2-ethylthiophene;(3Z)-5-methylidenehepta-1,3-diene;4-methyloxane;propylbenzene
CID 157105047
1-Bromo-4-propan-2-ylbenzene;butan-2-ylbenzene;tert-butylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-dichloro-5-ethylbenzene;1,2-difluoro-4-propylbenzene;ethylbenzene;2-ethyl-1,3-thiazole;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(1-methylcyclopropyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-ylthiophene;propylbenzene
CID 161759862

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene?
The IUPAC name of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene (CID 160664788) is 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene.
What is the SMILES notation for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene?
The canonical SMILES for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene is C#Cc1ccc(CC(C)C)cc1.CC(C)CC1(C)CCC1.CC(C)CC1CC1.CC(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccn1.CC(C)Cc1cccs1.CC(C)Cc1nccs1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene?
The InChIKey is RMDKSADLDUIBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O.C12H14.C11H16O.C11H16.2C10H13Cl.C10H14.C9H13N.C9H18.C8H12S.C7H11NS.C7H14/c1-9(2)8-10-4-6-11(7-5-10)15-12(3,13)14;1-4-11-5-7-12(8-6-11)9-10(2)3;1-9(2)8-10-4-6-11(12-3)7-5-10;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-9-5-3-4-6-10-9;1-8(2)7-9(3)5-4-6-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;1-6(2)5-7-3-4-7/h4-7,9H,8H2,1-3H3;1,5-8,10H,9H2,2-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,8H,7H2,1-2H3;8H,4-7H2,1-3H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene?
1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene has a molecular weight of 1797.68 g/mol, XLogP of 36.03, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2-methylpropyl)benzene;1-ethynyl-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-1-(2-methylpropyl)cyclobutane;2-methylpropylbenzene;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene is sourced from PubChem (CID 160664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).