[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid

C15H16F3N3O2 — CID 68552156

IUPAC[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)9-4-5-11-12(7-9)21-13(20-11)8-2-1-3-10(6-8)19-14(22)23/h4-5,7-8,10,19H,1-3,6H2,(H,20,21)(H,22,23)/t8-,10?/m0/s1
InChIKeyDVIWEUYXISOGLX-PEHGTWAWSA-N
MW327.31 g/mol
LogP3.88
Rot. Bonds2

About [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid

[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 68552156) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
PubChem CID68552156
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)9-4-5-11-12(7-9)21-13(20-11)8-2-1-3-10(6-8)19-14(22)23/h4-5,7-8,10,19H,1-3,6H2,(H,20,21)(H,22,23)/t8-,10?/m0/s1
InChIKeyDVIWEUYXISOGLX-PEHGTWAWSA-N
XLogP3.88
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Cyclohexyl-5-methyl-1H-benzimidazole
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Benzimidazole, 5-methyl-2-(trifluoromethyl)-
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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid (CID 68552156) is [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid is O=C(O)NC1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid?
The InChIKey is DVIWEUYXISOGLX-PEHGTWAWSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)9-4-5-11-12(7-9)21-13(20-11)8-2-1-3-10(6-8)19-14(22)23/h4-5,7-8,10,19H,1-3,6H2,(H,20,21)(H,22,23)/t8-,10?/m0/s1.
What are the key properties of [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid?
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 327.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68552156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).