3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile

C11H6F3NO — CID 169484183

IUPAC3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H6F3NO/c12-11(13,14)10(16)9-5-1-3-8(7-9)4-2-6-15/h1-5,7H
InChIKeySZXYQIQPROSHAS-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.97
Rot. Bonds2

About 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile

3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile (PubChem CID 169484183) has the molecular formula C11H6F3NO and a molecular weight of 225.17 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
PubChem CID169484183
Molecular FormulaC11H6F3NO
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H6F3NO/c12-11(13,14)10(16)9-5-1-3-8(7-9)4-2-6-15/h1-5,7H
InChIKeySZXYQIQPROSHAS-UHFFFAOYSA-N
XLogP2.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-cyanoethenyl)benzoate
CID 169484256
1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 169476265
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 169483869
N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
3-[3-(fluoromethyl)phenyl]prop-2-enenitrile
CID 66667064
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
CID 169483703

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile (CID 169484183) is 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile is N#CC=Cc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile?
The InChIKey is SZXYQIQPROSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO/c12-11(13,14)10(16)9-5-1-3-8(7-9)4-2-6-15/h1-5,7H.
What are the key properties of 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile?
3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile has a molecular weight of 225.17 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).