2,2-dichloro-3-(4-fluorophenyl)propanenitrile

C9H6Cl2FN — CID 54200981

IUPAC2,2-dichloro-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cl)(Cl)Cc1ccc(F)cc1
InChIInChI=1S/C9H6Cl2FN/c10-9(11,6-13)5-7-1-3-8(12)4-2-7/h1-4H,5H2
InChIKeyPPFGWQMHTZUECN-UHFFFAOYSA-N
MW218.06 g/mol
LogP3.07
Rot. Bonds2

About 2,2-dichloro-3-(4-fluorophenyl)propanenitrile

2,2-dichloro-3-(4-fluorophenyl)propanenitrile (PubChem CID 54200981) has the molecular formula C9H6Cl2FN and a molecular weight of 218.06 g/mol. Its IUPAC name is 2,2-dichloro-3-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-(4-fluorophenyl)propanenitrile
PubChem CID54200981
Molecular FormulaC9H6Cl2FN
Molecular Weight218.06 g/mol
Exact Mass216.99
IUPAC Name2,2-dichloro-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cl)(Cl)Cc1ccc(F)cc1
InChIInChI=1S/C9H6Cl2FN/c10-9(11,6-13)5-7-1-3-8(12)4-2-7/h1-4H,5H2
InChIKeyPPFGWQMHTZUECN-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
CID 82111083
1-fluoro-4-(2,2,3,3,3-pentafluoropropyl)benzene
CID 139245533
2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
CID 116817568
4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
CID 114835001
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
2-[(4-fluorophenyl)methyl]-2-pyridin-2-ylpropanedinitrile
CID 134106391
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
CID 79453477
1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
CID 79447880
1-[1-(4-fluorophenyl)-2-hydroxypropan-2-yl]cyclobutane-1-carbonitrile
CID 114835013
2-fluoro-3-(4-fluorophenyl)propanenitrile
CID 115013228
1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(4-fluorophenyl)propanenitrile?
The IUPAC name of 2,2-dichloro-3-(4-fluorophenyl)propanenitrile (CID 54200981) is 2,2-dichloro-3-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 2,2-dichloro-3-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 2,2-dichloro-3-(4-fluorophenyl)propanenitrile is N#CC(Cl)(Cl)Cc1ccc(F)cc1.
What is the InChIKey of 2,2-dichloro-3-(4-fluorophenyl)propanenitrile?
The InChIKey is PPFGWQMHTZUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN/c10-9(11,6-13)5-7-1-3-8(12)4-2-7/h1-4H,5H2.
What are the key properties of 2,2-dichloro-3-(4-fluorophenyl)propanenitrile?
2,2-dichloro-3-(4-fluorophenyl)propanenitrile has a molecular weight of 218.06 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 54200981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).