4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile

C15H13F3N2O — CID 11609033

IUPAC4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2/t11-,14+/m0/s1
InChIKeyARJGHPDXAXFKDW-SMDDNHRTSA-N
MW294.28 g/mol
LogP4.04
Rot. Bonds2

About 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile

4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 11609033) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID11609033
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2/t11-,14+/m0/s1
InChIKeyARJGHPDXAXFKDW-SMDDNHRTSA-N
XLogP4.04
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile (CID 11609033) is 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is ARJGHPDXAXFKDW-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2/t11-,14+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile?
4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11609033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).