1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone

C17H13F3N2O3 — CID 70648196

IUPAC1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C17H13F3N2O3/c1-9(23)11-4-7-13-14(8-11)22-16(21-13)15(24)10-2-5-12(6-3-10)25-17(18,19)20/h2-8,15,24H,1H3,(H,21,22)
InChIKeyHCIYQLRAKUVRFD-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.75
Rot. Bonds4

About 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone

1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone (PubChem CID 70648196) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone
PubChem CID70648196
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C17H13F3N2O3/c1-9(23)11-4-7-13-14(8-11)22-16(21-13)15(24)10-2-5-12(6-3-10)25-17(18,19)20/h2-8,15,24H,1H3,(H,21,22)
InChIKeyHCIYQLRAKUVRFD-UHFFFAOYSA-N
XLogP3.75
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-1H-benzimidazol-2-yl)-[4-(trifluoromethoxy)phenyl]methanol
CID 54673279
(6-methoxy-1H-benzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 89433863
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole
CID 89428218
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 71294898
(R)-phenyl-[4-(trifluoromethoxy)phenyl]methanol
CID 95251088
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
CID 89428526
1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 127254881
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753

Frequently Asked Questions

What is the IUPAC name of 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone (CID 70648196) is 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(C(O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone?
The InChIKey is HCIYQLRAKUVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-9(23)11-4-7-13-14(8-11)22-16(21-13)15(24)10-2-5-12(6-3-10)25-17(18,19)20/h2-8,15,24H,1H3,(H,21,22).
What are the key properties of 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone?
1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone has a molecular weight of 350.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 70648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).