1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine

C16H15ClFN3 — CID 134814243

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine
SMILESCc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIInChI=1S/C16H15ClFN3/c1-9-5-14-15(6-10(9)2)21(16(19)20-14)8-11-3-4-13(18)12(17)7-11/h3-7H,8H2,1-2H3,(H2,19,20)
InChIKeyXXDDSHXUGVBBOJ-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.08
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine (PubChem CID 134814243) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine
PubChem CID134814243
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine
SMILESCc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIInChI=1S/C16H15ClFN3/c1-9-5-14-15(6-10(9)2)21(16(19)20-14)8-11-3-4-13(18)12(17)7-11/h3-7H,8H2,1-2H3,(H2,19,20)
InChIKeyXXDDSHXUGVBBOJ-UHFFFAOYSA-N
XLogP4.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Clemizole Hydrochloride
CID 5309446
Clemizole
CID 2782
Chlormidazole
CID 71821
Liarozole
CID 60652
2-amino-1-((4-fluorophenyl)methyl)-1H-benzimidazole
CID 3019305
1-(4-Chlorobenzyl)-1H-benzimidazole
CID 853038
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
4-Chloro-2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole
CID 492667
1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
CID 887666
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
CID 11572962
CID 321677
CID 321677
1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 2949939

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine (CID 134814243) is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine is Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine?
The InChIKey is XXDDSHXUGVBBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-9-5-14-15(6-10(9)2)21(16(19)20-14)8-11-3-4-13(18)12(17)7-11/h3-7H,8H2,1-2H3,(H2,19,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine?
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine has a molecular weight of 303.77 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine is sourced from PubChem (CID 134814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).