3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one

C16H21F3N2O — CID 167034776

IUPAC3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCCC(CCC)n1c(=O)[nH]c2cccc(C(F)(F)F)c21
InChIInChI=1S/C16H21F3N2O/c1-3-5-8-11(7-4-2)21-14-12(16(17,18)19)9-6-10-13(14)20-15(21)22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,22)
InChIKeyGFNHMRAEFSBJIL-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.88
Rot. Bonds6

About 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one

3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 167034776) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID167034776
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCCC(CCC)n1c(=O)[nH]c2cccc(C(F)(F)F)c21
InChIInChI=1S/C16H21F3N2O/c1-3-5-8-11(7-4-2)21-14-12(16(17,18)19)9-6-10-13(14)20-15(21)22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,22)
InChIKeyGFNHMRAEFSBJIL-UHFFFAOYSA-N
XLogP4.88
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 167034776) is 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one is CCCCC(CCC)n1c(=O)[nH]c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is GFNHMRAEFSBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-3-5-8-11(7-4-2)21-14-12(16(17,18)19)9-6-10-13(14)20-15(21)22/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,22).
What are the key properties of 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 314.35 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 167034776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).