2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

C15H17F3N2O — CID 115065892

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(Cc3ccccc3C(F)(F)F)NC2C1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(21)8-13(12)20-14/h1-4,10,12-13,21H,5-8H2,(H,19,20)
InChIKeySSBHDGMXLUXIML-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.53
Rot. Bonds2

About 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (PubChem CID 115065892) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
PubChem CID115065892
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(Cc3ccccc3C(F)(F)F)NC2C1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(21)8-13(12)20-14/h1-4,10,12-13,21H,5-8H2,(H,19,20)
InChIKeySSBHDGMXLUXIML-UHFFFAOYSA-N
XLogP2.53
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5-dihydro-1H-imidazol-2-yl)cyclohexan-1-ol;1-phenyl-2-(trifluoromethyl)benzene
CID 155742771
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065620
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065626
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065678
2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065682
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065730
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065734
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065834
2-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065840
2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065896
2-[[4-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065942
2-[(4-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (CID 115065892) is 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is OC1CCC2N=C(Cc3ccccc3C(F)(F)F)NC2C1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The InChIKey is SSBHDGMXLUXIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(21)8-13(12)20-14/h1-4,10,12-13,21H,5-8H2,(H,19,20).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol has a molecular weight of 298.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is sourced from PubChem (CID 115065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).