2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile

C11H7Cl2F2NO — CID 142535134

IUPAC2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
SMILESCC(F)(F)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2F2NO/c1-11(14,15)10(17)7(5-16)6-2-3-8(12)9(13)4-6/h2-4,7H,1H3
InChIKeyHUWVUHKXIQBGPY-UHFFFAOYSA-N
MW278.09 g/mol
LogP3.82
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile

2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile (PubChem CID 142535134) has the molecular formula C11H7Cl2F2NO and a molecular weight of 278.09 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
PubChem CID142535134
Molecular FormulaC11H7Cl2F2NO
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Name2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
SMILESCC(F)(F)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2F2NO/c1-11(14,15)10(17)7(5-16)6-2-3-8(12)9(13)4-6/h2-4,7H,1H3
InChIKeyHUWVUHKXIQBGPY-UHFFFAOYSA-N
XLogP3.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
CID 79559917
3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
CID 54066762
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile (CID 142535134) is 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile is CC(F)(F)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile?
The InChIKey is HUWVUHKXIQBGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F2NO/c1-11(14,15)10(17)7(5-16)6-2-3-8(12)9(13)4-6/h2-4,7H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile?
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile has a molecular weight of 278.09 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile is sourced from PubChem (CID 142535134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).