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

C13H17F3N2O — CID 71921831

IUPACN-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)C1CC=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
InChIKeyCSADFFPUWPEVSX-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.04
Rot. Bonds5

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

N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 71921831) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
PubChem CID71921831
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)C1CC=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
InChIKeyCSADFFPUWPEVSX-UHFFFAOYSA-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'}

Analyze N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide (CID 71921831) is N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide is N#CCCN(CCC(F)(F)F)C(=O)C1CC=CCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is CSADFFPUWPEVSX-UHFFFAOYSA-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.
What are the key properties of N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide?
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 N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71921831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).