3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

C10H6F3NO — CID 520304

IUPAC3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
InChIKeyGEPORLBYZLQDOB-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.80
Rot. Bonds2

About 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 520304) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID520304
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
InChIKeyGEPORLBYZLQDOB-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-Trifluoroacetophenone
CID 9905
4,4,4-Trifluoro-1-phenyl-1,3-butanedione
CID 67589
Benzoylacetonitrile
CID 64799
3'-(Trifluoromethyl)acetophenone
CID 67682
Phenylglyoxylonitrile
CID 11953
3'-(Trifluoromethyl)chalcone
CID 6115271
3-(2-Bromoacetyl)benzonitrile
CID 2735867
4-(2-Oxo-2-(3-(trifluoromethyl)phenyl)ethyl)benzonitrile
CID 11437710
2,2,2,4'-Tetrafluoroacetophenone
CID 69564
Ethanone, 2,2,2-trifluoro-1-(3-fluorophenyl)-
CID 69723
2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone
CID 136559
2-Phenacylpropanedinitrile
CID 569469

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (CID 520304) is 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is N#CCC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is GEPORLBYZLQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2.
What are the key properties of 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 213.16 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 520304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).