1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole

C16H12F4N2O — CID 112787945

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole
SMILESCOc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1F
InChIInChI=1S/C16H12F4N2O/c1-23-14-7-6-10(8-11(14)17)9-22-13-5-3-2-4-12(13)21-15(22)16(18,19)20/h2-8H,9H2,1H3
InChIKeyJHODUIWQVDSSON-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.25
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 112787945) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole
PubChem CID112787945
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole
SMILESCOc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1F
InChIInChI=1S/C16H12F4N2O/c1-23-14-7-6-10(8-11(14)17)9-22-13-5-3-2-4-12(13)21-15(22)16(18,19)20/h2-8H,9H2,1H3
InChIKeyJHODUIWQVDSSON-UHFFFAOYSA-N
XLogP4.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 3666189
1-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzimidazole
CID 1472616
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 21179267
3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide
CID 82032157
1-[1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 3835157
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
1-benzyl-5,6-dimethyl-2-(trifluoromethyl)benzimidazole
CID 162534871
1-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]benzimidazol-2-amine
CID 177372638
1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 51932175
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
1-[(3,4-difluorophenyl)methyl]-2-propylbenzimidazole
CID 115571780
(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129459527

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole (CID 112787945) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole is COc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is JHODUIWQVDSSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O/c1-23-14-7-6-10(8-11(14)17)9-22-13-5-3-2-4-12(13)21-15(22)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 324.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 112787945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).