(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile

C16H13Cl2N — CID 94735380

IUPAC(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1[C@@H](C#N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N/c1-11-4-2-3-5-15(11)13(10-19)8-12-6-7-14(17)9-16(12)18/h2-7,9,13H,8H2,1H3/t13-/m1/s1
InChIKeyUXFALICKSIANHZ-CYBMUJFWSA-N
MW290.19 g/mol
LogP5.15
Rot. Bonds3

About (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile

(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile (PubChem CID 94735380) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
PubChem CID94735380
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1[C@@H](C#N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N/c1-11-4-2-3-5-15(11)13(10-19)8-12-6-7-14(17)9-16(12)18/h2-7,9,13H,8H2,1H3/t13-/m1/s1
InChIKeyUXFALICKSIANHZ-CYBMUJFWSA-N
XLogP5.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66097361
3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile
CID 134093171
2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-amine
CID 79448884
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
2-(2,4-dichlorophenyl)-1-(2-fluorophenyl)ethanamine
CID 62502807
3-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)propanenitrile
CID 82139465
2-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)ethanamine
CID 55095442
4-(2,4-dichlorophenyl)-2-methylbutanenitrile
CID 57027165

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile?
The IUPAC name of (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile (CID 94735380) is (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile is Cc1ccccc1[C@@H](C#N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile?
The InChIKey is UXFALICKSIANHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13Cl2N/c1-11-4-2-3-5-15(11)13(10-19)8-12-6-7-14(17)9-16(12)18/h2-7,9,13H,8H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile?
(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile has a molecular weight of 290.19 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile is sourced from PubChem (CID 94735380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).