2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid

C15H15F3N2O2 — CID 115065706

IUPAC2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)C1CCC2N=C(c3ccccc3C(F)(F)F)NC2C1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)10-4-2-1-3-9(10)13-19-11-6-5-8(14(21)22)7-12(11)20-13/h1-4,8,11-12H,5-7H2,(H,19,20)(H,21,22)
InChIKeyOBRXPTBMHFFENK-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.68
Rot. Bonds2

About 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid

2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid (PubChem CID 115065706) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
PubChem CID115065706
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)C1CCC2N=C(c3ccccc3C(F)(F)F)NC2C1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)10-4-2-1-3-9(10)13-19-11-6-5-8(14(21)22)7-12(11)20-13/h1-4,8,11-12H,5-7H2,(H,19,20)(H,21,22)
InChIKeyOBRXPTBMHFFENK-UHFFFAOYSA-N
XLogP2.68
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
CID 115065767
3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549795
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150160
2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 79371880
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066348
3-[[3-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 63041886
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66032182
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122118632
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid (CID 115065706) is 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid is O=C(O)C1CCC2N=C(c3ccccc3C(F)(F)F)NC2C1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is OBRXPTBMHFFENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c16-15(17,18)10-4-2-1-3-9(10)13-19-11-6-5-8(14(21)22)7-12(11)20-13/h1-4,8,11-12H,5-7H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 2.68, 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]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 115065706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).