2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile

C9H4Cl2F3N — CID 79559917

IUPAC2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H4Cl2F3N/c10-7-2-1-5(3-8(7)11)6(4-15)9(12,13)14/h1-3,6H
InChIKeyCECUXRBLDBEJAN-UHFFFAOYSA-N
MW254.04 g/mol
LogP4.16
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile

2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile (PubChem CID 79559917) has the molecular formula C9H4Cl2F3N and a molecular weight of 254.04 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
PubChem CID79559917
Molecular FormulaC9H4Cl2F3N
Molecular Weight254.04 g/mol
Exact Mass252.97
IUPAC Name2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H4Cl2F3N/c10-7-2-1-5(3-8(7)11)6(4-15)9(12,13)14/h1-3,6H
InChIKeyCECUXRBLDBEJAN-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.04
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 94256868
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene
CID 19844389
2-[cyano-(3,4-dichlorophenyl)methyl]benzonitrile
CID 14710954
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile (CID 79559917) is 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile is N#CC(c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is CECUXRBLDBEJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3N/c10-7-2-1-5(3-8(7)11)6(4-15)9(12,13)14/h1-3,6H.
What are the key properties of 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile?
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 254.04 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 79559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).