2-(4-chlorophenyl)-2,2-difluoroacetonitrile

C8H4ClF2N — CID 23568092

IUPAC2-(4-chlorophenyl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKeyAHAMRCBTHOZEAC-UHFFFAOYSA-N
MW187.58 g/mol
LogP2.96
Rot. Bonds1

About 2-(4-chlorophenyl)-2,2-difluoroacetonitrile

2-(4-chlorophenyl)-2,2-difluoroacetonitrile (PubChem CID 23568092) has the molecular formula C8H4ClF2N and a molecular weight of 187.58 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2,2-difluoroacetonitrile
PubChem CID23568092
Molecular FormulaC8H4ClF2N
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name2-(4-chlorophenyl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKeyAHAMRCBTHOZEAC-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile
CID 11049629
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
CID 143794107
[(4-chlorophenyl)-difluoromethyl] thiocyanate
CID 640468
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
CID 23237848
(1S)-1-(4-chlorophenyl)-1-fluoroethanol
CID 175477652
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
CID 106523230
Se-methyl 2-(4-chlorophenyl)-2-cyanopropaneselenoate
CID 11011608
1-chloro-4-(2-fluoropent-4-en-2-yl)benzene
CID 86040182

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2,2-difluoroacetonitrile (CID 23568092) is 2-(4-chlorophenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2,2-difluoroacetonitrile is N#CC(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2,2-difluoroacetonitrile?
The InChIKey is AHAMRCBTHOZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H.
What are the key properties of 2-(4-chlorophenyl)-2,2-difluoroacetonitrile?
2-(4-chlorophenyl)-2,2-difluoroacetonitrile has a molecular weight of 187.58 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 23568092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).