2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

C10H4ClF4NO — CID 66875056

IUPAC2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H4ClF4NO/c11-7-3-5(1-2-8(7)12)6(4-16)9(17)10(13,14)15/h1-3,6H
InChIKeyCDEUZBWLKDDVCC-UHFFFAOYSA-N
MW265.59 g/mol
LogP3.22
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (PubChem CID 66875056) has the molecular formula C10H4ClF4NO and a molecular weight of 265.59 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
PubChem CID66875056
Molecular FormulaC10H4ClF4NO
Molecular Weight265.59 g/mol
Exact Mass264.99
IUPAC Name2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H4ClF4NO/c11-7-3-5(1-2-8(7)12)6(4-16)9(17)10(13,14)15/h1-3,6H
InChIKeyCDEUZBWLKDDVCC-UHFFFAOYSA-N
XLogP3.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
CID 19705109
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 6920730
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (CID 66875056) is 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is N#CC(C(=O)C(F)(F)F)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The InChIKey is CDEUZBWLKDDVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF4NO/c11-7-3-5(1-2-8(7)12)6(4-16)9(17)10(13,14)15/h1-3,6H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile has a molecular weight of 265.59 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is sourced from PubChem (CID 66875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).