4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

C10H6F3NO — CID 2776431

IUPAC4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H
InChIKeyBLFCSOQPFPFQHF-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.43
Rot. Bonds2

About 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile (PubChem CID 2776431) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
PubChem CID2776431
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H
InChIKeyBLFCSOQPFPFQHF-UHFFFAOYSA-N
XLogP2.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile (CID 2776431) is 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile is N#CC(C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile?
The InChIKey is BLFCSOQPFPFQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile?
4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile has a molecular weight of 213.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).