3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

C13H17F3N2O — CID 123439727

IUPAC3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESN#CC1CCCC(C(=O)NC(C2CC2)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)11(9-4-5-9)18-12(19)10-3-1-2-8(6-10)7-17/h8-11H,1-6H2,(H,18,19)
InChIKeyMJPCOMIHCJNZHG-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.77
Rot. Bonds3

About 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (PubChem CID 123439727) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
PubChem CID123439727
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESN#CC1CCCC(C(=O)NC(C2CC2)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)11(9-4-5-9)18-12(19)10-3-1-2-8(6-10)7-17/h8-11H,1-6H2,(H,18,19)
InChIKeyMJPCOMIHCJNZHG-UHFFFAOYSA-N
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide
CID 123253538
cis-(1R,3S)-3-cyano-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 130285017
(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 164821499
7-amino-N-[3-(trifluoromethyl)cyclohexyl]heptanamide
CID 43711812
7-amino-N-[4-(trifluoromethyl)cyclohexyl]heptanamide
CID 43712682
7-amino-N-[2-(trifluoromethyl)cyclohexyl]heptanamide
CID 43712738
N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55824950
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60559586
1-cyano-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 61461702
1-cyano-N-cyclopropyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 61843203
2-(4-aminocyclohexyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 62781996
2-amino-3-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 62781998

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The IUPAC name of 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (CID 123439727) is 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is N#CC1CCCC(C(=O)NC(C2CC2)C(F)(F)F)C1.
What is the InChIKey of 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The InChIKey is MJPCOMIHCJNZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)11(9-4-5-9)18-12(19)10-3-1-2-8(6-10)7-17/h8-11H,1-6H2,(H,18,19).
What are the key properties of 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide has a molecular weight of 274.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1-cyclopropyl-2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 123439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).