1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole

C46H59Cl4F3N2O — CID 158074849

IUPAC1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole
SMILESCC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(Cl)cc1Cl.CC(C)(C)Cc1ccc(Cl)cc1OC(F)(F)F.CC(C)(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14ClF3O.C12H16N2.C11H14Cl2.C11H15Cl/c1-11(2,3)7-8-4-5-9(13)6-10(8)17-12(14,15)16;1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11;1-11(2,3)7-8-4-5-9(12)6-10(8)13;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);4-6H,7H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyFMGAQXDOKGOBQX-UHFFFAOYSA-N
MW854.80 g/mol
LogP16.49
Rot. Bonds5

About 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole

1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole (PubChem CID 158074849) has the molecular formula C46H59Cl4F3N2O and a molecular weight of 854.80 g/mol. Its IUPAC name is 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole.

Molecular Properties

Compound Name1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole
PubChem CID158074849
Molecular FormulaC46H59Cl4F3N2O
Molecular Weight854.80 g/mol
Exact Mass852.33
IUPAC Name1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole
SMILESCC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(Cl)cc1Cl.CC(C)(C)Cc1ccc(Cl)cc1OC(F)(F)F.CC(C)(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14ClF3O.C12H16N2.C11H14Cl2.C11H15Cl/c1-11(2,3)7-8-4-5-9(13)6-10(8)17-12(14,15)16;1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11;1-11(2,3)7-8-4-5-9(12)6-10(8)13;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);4-6H,7H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyFMGAQXDOKGOBQX-UHFFFAOYSA-N
XLogP16.49
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 516.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole with MolForge

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Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1H-benzimidazole
CID 89482987
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 66526653
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 66526965
2-[(2-chloro-4-fluorophenyl)methyl]-1H-benzimidazole
CID 54469755
N-(1H-benzimidazol-2-ylmethyl)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526676
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
(2S)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,4-dichlorophenyl)-2-methylpropanamide
CID 130467580
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
2-[(4-ethyl-2-fluorophenoxy)methyl]-1H-benzimidazole
CID 143712602
3-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66526725
N-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 29291752

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole?
The IUPAC name of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole (CID 158074849) is 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole.
What is the SMILES notation for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole?
The canonical SMILES for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole is CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(Cl)cc1Cl.CC(C)(C)Cc1ccc(Cl)cc1OC(F)(F)F.CC(C)(C)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole?
The InChIKey is FMGAQXDOKGOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O.C12H16N2.C11H14Cl2.C11H15Cl/c1-11(2,3)7-8-4-5-9(13)6-10(8)17-12(14,15)16;1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11;1-11(2,3)7-8-4-5-9(12)6-10(8)13;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);4-6H,7H2,1-3H3;4-7H,8H2,1-3H3.
What are the key properties of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole?
1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole has a molecular weight of 854.80 g/mol, XLogP of 16.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-chloro-1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene;2,4-dichloro-1-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1H-benzimidazole is sourced from PubChem (CID 158074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).