4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide

C11H15F3N2O2 — CID 104854861

IUPAC4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15F3N2O2/c1-8(6-11(12,13)14)16-9(17)10(7-15)2-4-18-5-3-10/h8H,2-6H2,1H3,(H,16,17)
InChIKeyFNLFKJRSNAKPGO-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.76
Rot. Bonds3

About 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide

4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide (PubChem CID 104854861) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide
PubChem CID104854861
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15F3N2O2/c1-8(6-11(12,13)14)16-9(17)10(7-15)2-4-18-5-3-10/h8H,2-6H2,1H3,(H,16,17)
InChIKeyFNLFKJRSNAKPGO-UHFFFAOYSA-N
XLogP1.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide (CID 104854861) is 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide is CC(CC(F)(F)F)NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide?
The InChIKey is FNLFKJRSNAKPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-8(6-11(12,13)14)16-9(17)10(7-15)2-4-18-5-3-10/h8H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide?
4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide has a molecular weight of 264.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4,4,4-trifluorobutan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 104854861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).