N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N2O — CID 78989546

IUPACN-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)(C#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-5-4-6-10(7-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyVSCXZPHYMAQHHY-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.16
Rot. Bonds3

About N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78989546) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78989546
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)(C#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-5-4-6-10(7-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyVSCXZPHYMAQHHY-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78989546) is N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(C)(C#N)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is VSCXZPHYMAQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-5-4-6-10(7-9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78989546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).