4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile

C15H14F3NO — CID 138110966

IUPAC4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(=O)C2CCCC2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H14F3NO/c1-9-12(14(20)10-4-2-3-5-10)7-6-11(8-19)13(9)15(16,17)18/h6-7,10H,2-5H2,1H3
InChIKeyUHSJAPWVVSBDCC-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.26
Rot. Bonds2

About 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile

4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 138110966) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID138110966
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(=O)C2CCCC2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H14F3NO/c1-9-12(14(20)10-4-2-3-5-10)7-6-11(8-19)13(9)15(16,17)18/h6-7,10H,2-5H2,1H3
InChIKeyUHSJAPWVVSBDCC-UHFFFAOYSA-N
XLogP4.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile (CID 138110966) is 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(C(=O)C2CCCC2)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is UHSJAPWVVSBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-9-12(14(20)10-4-2-3-5-10)7-6-11(8-19)13(9)15(16,17)18/h6-7,10H,2-5H2,1H3.
What are the key properties of 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 281.28 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).