(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide

C13H17F3N2O — CID 97053488

IUPAC(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)7-10-18(9-4-8-17)12(19)11-5-2-1-3-6-11/h1-2,11H,3-7,9-10H2/t11-/m1/s1
InChIKeyCSADFFPUWPEVSX-LLVKDONJSA-N
MW274.29 g/mol
LogP3.04
Rot. Bonds5

About (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide

(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 97053488) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
PubChem CID97053488
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)7-10-18(9-4-8-17)12(19)11-5-2-1-3-6-11/h1-2,11H,3-7,9-10H2/t11-/m1/s1
InChIKeyCSADFFPUWPEVSX-LLVKDONJSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Cyclohex-3-en-1-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 45800434
(1S)-N-(2-cyanoethyl)-N-(3-methylbutyl)cyclohex-3-ene-1-carboxamide
CID 95330405
2-[(1R)-cyclopent-2-en-1-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97864631
[(1S)-cyclohex-3-en-1-yl]-[3-(difluoromethyl)azetidin-1-yl]methanone
CID 164639471
N-[5-ethenyl-3-methyl-7-(trifluoromethyl)nona-6,8-dienyl]-N-ethylpentanamide
CID 136500989
2-cyano-N-[(4-ethenylcyclohexyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 144531456
N,N-diethylcyclohex-3-ene-1-carboxamide
CID 304105
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 51080879
2-Cyclopent-2-en-1-yl-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 53509749
1-(Cyclohex-3-en-1-ylcarbonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 60360658
N-(2-cyanoethyl)-2-(cyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71863203
N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
CID 71921831

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide (CID 97053488) is (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide is N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is CSADFFPUWPEVSX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)7-10-18(9-4-8-17)12(19)11-5-2-1-3-6-11/h1-2,11H,3-7,9-10H2/t11-/m1/s1.
What are the key properties of (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 274.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97053488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).