1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide

C14H21F3N2O — CID 115519661

IUPAC1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)9-5-6-10-19-12(20)13(11-18)7-3-1-2-4-8-13/h1-10H2,(H,19,20)
InChIKeyXTKRCUJGZFIWGY-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.70
Rot. Bonds5

About 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide

1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide (PubChem CID 115519661) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide
PubChem CID115519661
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)9-5-6-10-19-12(20)13(11-18)7-3-1-2-4-8-13/h1-10H2,(H,19,20)
InChIKeyXTKRCUJGZFIWGY-UHFFFAOYSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.70
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-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide (CID 115519661) is 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide is N#CC1(C(=O)NCCCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide?
The InChIKey is XTKRCUJGZFIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c15-14(16,17)9-5-6-10-19-12(20)13(11-18)7-3-1-2-4-8-13/h1-10H2,(H,19,20).
What are the key properties of 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide?
1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide has a molecular weight of 290.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(5,5,5-trifluoropentyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 115519661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).