5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile

C13H12F3NO — CID 91417540

IUPAC5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
SMILESN#CC(C(=O)C(CF)(CF)CF)c1ccccc1
InChIInChI=1S/C13H12F3NO/c14-7-13(8-15,9-16)12(18)11(6-17)10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyJZTIEVRVNFAKBL-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.76
Rot. Bonds6

About 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile

5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile (PubChem CID 91417540) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile.

Molecular Properties

Compound Name5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
PubChem CID91417540
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
SMILESN#CC(C(=O)C(CF)(CF)CF)c1ccccc1
InChIInChI=1S/C13H12F3NO/c14-7-13(8-15,9-16)12(18)11(6-17)10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyJZTIEVRVNFAKBL-UHFFFAOYSA-N
XLogP2.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
CID 115519640
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
CID 107853090
(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
CID 136716145
4-oxo-2,3-diphenylbut-3-enenitrile
CID 123689910
2-cyano-N-(2-hydroxypropyl)-2-phenylacetamide
CID 107857146
2-cyano-N-[2-(methylsulfamoyl)ethyl]-2-phenylacetamide
CID 106337642
2-cyano-N-(3-hydroxybutyl)-2-phenylacetamide
CID 64912505
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile?
The IUPAC name of 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile (CID 91417540) is 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile.
What is the SMILES notation for 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile?
The canonical SMILES for 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile is N#CC(C(=O)C(CF)(CF)CF)c1ccccc1.
What is the InChIKey of 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile?
The InChIKey is JZTIEVRVNFAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-7-13(8-15,9-16)12(18)11(6-17)10-4-2-1-3-5-10/h1-5,11H,7-9H2.
What are the key properties of 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile?
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile has a molecular weight of 255.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile is sourced from PubChem (CID 91417540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).