N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N2O — CID 78929287

IUPACN-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCCCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)11-6-4-5-10(9-11)12(19)18-8-3-1-2-7-17/h10-11H,1-6,8-9H2,(H,18,19)
InChIKeyULIPWPMSWLISBP-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.17
Rot. Bonds5

About N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78929287) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78929287
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCCCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)11-6-4-5-10(9-11)12(19)18-8-3-1-2-7-17/h10-11H,1-6,8-9H2,(H,18,19)
InChIKeyULIPWPMSWLISBP-UHFFFAOYSA-N
XLogP3.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78929287) is N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is N#CCCCCNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ULIPWPMSWLISBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)11-6-4-5-10(9-11)12(19)18-8-3-1-2-7-17/h10-11H,1-6,8-9H2,(H,18,19).
What are the key properties of N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).