N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N2O — CID 78954218

IUPACN-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(C#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-8(2)11(7-17)18-12(19)9-4-3-5-10(6-9)13(14,15)16/h8-11H,3-6H2,1-2H3,(H,18,19)
InChIKeyYHAJDYHIZBFUEQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.02
Rot. Bonds3

About N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78954218) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78954218
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(C#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-8(2)11(7-17)18-12(19)9-4-3-5-10(6-9)13(14,15)16/h8-11H,3-6H2,1-2H3,(H,18,19)
InChIKeyYHAJDYHIZBFUEQ-UHFFFAOYSA-N
XLogP3.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78954218) is N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)C(C#N)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is YHAJDYHIZBFUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-8(2)11(7-17)18-12(19)9-4-3-5-10(6-9)13(14,15)16/h8-11H,3-6H2,1-2H3,(H,18,19).
What are the key properties of N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78954218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).