4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide

C12H17F3N2O2 — CID 115491629

IUPAC4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCCCC(F)(F)F)CCOCC1
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)3-1-2-6-17-10(18)11(9-16)4-7-19-8-5-11/h1-8H2,(H,17,18)
InChIKeyJHJXJEFBARAMTB-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.16
Rot. Bonds5

About 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide

4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide (PubChem CID 115491629) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide
PubChem CID115491629
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCCCC(F)(F)F)CCOCC1
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)3-1-2-6-17-10(18)11(9-16)4-7-19-8-5-11/h1-8H2,(H,17,18)
InChIKeyJHJXJEFBARAMTB-UHFFFAOYSA-N
XLogP2.16
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.16
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 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide (CID 115491629) is 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide is N#CC1(C(=O)NCCCCC(F)(F)F)CCOCC1.
What is the InChIKey of 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide?
The InChIKey is JHJXJEFBARAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c13-12(14,15)3-1-2-6-17-10(18)11(9-16)4-7-19-8-5-11/h1-8H2,(H,17,18).
What are the key properties of 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide?
4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(5,5,5-trifluoropentyl)oxane-4-carboxamide is sourced from PubChem (CID 115491629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).