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

C13H19F3N2O — CID 104622137

IUPACN-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-6-4-5-7-10(9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyWGABEASNNIMWRO-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.16
Rot. Bonds3

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

N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622137) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622137
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-6-4-5-7-10(9)13(14,15)16/h9-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyWGABEASNNIMWRO-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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Related Compounds

N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide
CID 118309341
2-butyl-N-(1-cyanocyclopropyl)-4,4-difluoroheptanamide
CID 123386637
N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 126675105
N-tert-butyl-2-(4,4-difluorocyclohexyl)acetamide
CID 139362529
N-tert-butyl-4-(difluoromethyl)cyclohexane-1-carboxamide
CID 153521615
(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide
CID 163494021
N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide
CID 7222351
N-(1-cyano-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
CID 61118959
N-(1-cyanocyclohexyl)-4,4,4-trifluorobutanamide
CID 65711553
N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711749
N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711750
N-(2-cyanobutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78989546

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622137) is N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(2-cyanobutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WGABEASNNIMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-3-12(2,8-17)18-11(19)9-6-4-5-7-10(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)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-cyanobutan-2-yl)-2-(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)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).