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

C13H19F3N2O — CID 115519643

IUPAC1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-9H2,(H,18,19)
InChIKeyQIPWYFPHJZRMQE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.31
Rot. Bonds4

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

1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide (PubChem CID 115519643) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
PubChem CID115519643
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-9H2,(H,18,19)
InChIKeyQIPWYFPHJZRMQE-UHFFFAOYSA-N
XLogP3.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.31
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)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide (CID 115519643) is 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide is N#CC1(C(=O)NCCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
The InChIKey is QIPWYFPHJZRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-9H2,(H,18,19).
What are the key properties of 1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
1-cyano-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 3.31, 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)cycloheptane-1-carboxamide is sourced from PubChem (CID 115519643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).