1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide

C13H19F3N2O2 — CID 63828134

IUPAC1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)10-20-8-7-18-11(19)12(9-17)5-3-1-2-4-6-12/h1-8,10H2,(H,18,19)
InChIKeyDBBQTEDXAQVVEP-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.55
Rot. Bonds5

About 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide

1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide (PubChem CID 63828134) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide
PubChem CID63828134
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)10-20-8-7-18-11(19)12(9-17)5-3-1-2-4-6-12/h1-8,10H2,(H,18,19)
InChIKeyDBBQTEDXAQVVEP-UHFFFAOYSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide (CID 63828134) is 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide is N#CC1(C(=O)NCCOCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide?
The InChIKey is DBBQTEDXAQVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c14-13(15,16)10-20-8-7-18-11(19)12(9-17)5-3-1-2-4-6-12/h1-8,10H2,(H,18,19).
What are the key properties of 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide?
1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 63828134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).