1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one

C17H15F3N2O2 — CID 97009751

IUPAC1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H](O)c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H15F3N2O2/c1-21-13-8-4-5-9-14(13)22(16(21)24)10-15(23)11-6-2-3-7-12(11)17(18,19)20/h2-9,15,23H,10H2,1H3/t15-/m1/s1
InChIKeyYYCLPFNHYGWWRB-OAHLLOKOSA-N
MW336.31 g/mol
LogP3.09
Rot. Bonds3

About 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one

1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one (PubChem CID 97009751) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one
PubChem CID97009751
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H](O)c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H15F3N2O2/c1-21-13-8-4-5-9-14(13)22(16(21)24)10-15(23)11-6-2-3-7-12(11)17(18,19)20/h2-9,15,23H,10H2,1H3/t15-/m1/s1
InChIKeyYYCLPFNHYGWWRB-OAHLLOKOSA-N
XLogP3.09
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoroethyl)-3-methylbenzimidazol-2-one
CID 115978272
3-(2-hydroxypropyl)-1-methyl-5-(trifluoromethyl)quinazoline-2,4-dione
CID 117262041
1-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 39984194
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-methyl-3-(2-oxobutyl)benzimidazol-2-one
CID 62041240
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
(1R)-2-(4-phenylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 52532585
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 52538350
2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 51124218
1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42947275
ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
CID 82776970

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one (CID 97009751) is 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C[C@@H](O)c2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one?
The InChIKey is YYCLPFNHYGWWRB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-21-13-8-4-5-9-14(13)22(16(21)24)10-15(23)11-6-2-3-7-12(11)17(18,19)20/h2-9,15,23H,10H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one?
1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one has a molecular weight of 336.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 97009751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).