2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

C10H4F5NO — CID 142428684

IUPAC2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(F)C(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H4F5NO/c11-7-3-5(10(13,14)15)1-2-6(7)9(17)8(12)4-16/h1-3,8H
InChIKeyLTVQCSDLWSCUBK-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.89
Rot. Bonds2

About 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (PubChem CID 142428684) has the molecular formula C10H4F5NO and a molecular weight of 249.14 g/mol. Its IUPAC name is 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
PubChem CID142428684
Molecular FormulaC10H4F5NO
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(F)C(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H4F5NO/c11-7-3-5(10(13,14)15)1-2-6(7)9(17)8(12)4-16/h1-3,8H
InChIKeyLTVQCSDLWSCUBK-UHFFFAOYSA-N
XLogP2.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
[2-fluoro-4-(trifluoromethyl)phenyl]-(1H-pyrrol-3-yl)methanone
CID 155664495
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316023
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-2-fluorophenyl)methanone
CID 115911534
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile
CID 66618900
(2-fluoro-4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970701
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (CID 142428684) is 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is N#CC(F)C(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The InChIKey is LTVQCSDLWSCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO/c11-7-3-5(10(13,14)15)1-2-6(7)9(17)8(12)4-16/h1-3,8H.
What are the key properties of 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile has a molecular weight of 249.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 142428684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).