4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile

C14H14F3NO — CID 25093231

IUPAC4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
InChIKeyMENRRRXHFQYXDW-DGCLKSJQSA-N
MW269.27 g/mol
LogP3.60
Rot. Bonds1

About 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 25093231) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
PubChem CID25093231
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
InChIKeyMENRRRXHFQYXDW-DGCLKSJQSA-N
XLogP3.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile (CID 25093231) is 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F.
What is the InChIKey of 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MENRRRXHFQYXDW-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25093231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).