5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile

C11H8F3NO — CID 18525657

IUPAC5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile
SMILESN#CCC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)10(16)9(6-7-15)8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyGKELHAUMGYUKES-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.82
Rot. Bonds3

About 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile

5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile (PubChem CID 18525657) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile
PubChem CID18525657
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile
SMILESN#CCC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)10(16)9(6-7-15)8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyGKELHAUMGYUKES-UHFFFAOYSA-N
XLogP2.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile?
The IUPAC name of 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile (CID 18525657) is 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile is N#CCC(C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile?
The InChIKey is GKELHAUMGYUKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-11(13,14)10(16)9(6-7-15)8-4-2-1-3-5-8/h1-5,9H,6H2.
What are the key properties of 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile?
5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile has a molecular weight of 227.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-oxo-3-phenylpentanenitrile is sourced from PubChem (CID 18525657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).