1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

C12H17F3N2O — CID 79039540

IUPAC1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)7-4-8-17-10(18)11(9-16)5-2-1-3-6-11/h1-8H2,(H,17,18)
InChIKeyCPKLLRNIFOSDSE-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.92
Rot. Bonds4

About 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (PubChem CID 79039540) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
PubChem CID79039540
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)7-4-8-17-10(18)11(9-16)5-2-1-3-6-11/h1-8H2,(H,17,18)
InChIKeyCPKLLRNIFOSDSE-UHFFFAOYSA-N
XLogP2.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.92
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 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (CID 79039540) is 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is N#CC1(C(=O)NCCCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The InChIKey is CPKLLRNIFOSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)7-4-8-17-10(18)11(9-16)5-2-1-3-6-11/h1-8H2,(H,17,18).
What are the key properties of 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).