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

C16H13Cl2N — CID 82137373

IUPAC2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2N/c17-15-9-8-13(10-16(15)18)14(11-19)7-6-12-4-2-1-3-5-12/h1-5,8-10,14H,6-7H2
InChIKeyAQNFVAWQWMWTCX-UHFFFAOYSA-N
MW290.19 g/mol
LogP5.23
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-4-phenylbutanenitrile (PubChem CID 82137373) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
PubChem CID82137373
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2N/c17-15-9-8-13(10-16(15)18)14(11-19)7-6-12-4-2-1-3-5-12/h1-5,8-10,14H,6-7H2
InChIKeyAQNFVAWQWMWTCX-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile
CID 134967256
2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
CID 82137101
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]butanenitrile
CID 162534778
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
CID 82137906
(4R)-4-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 11833125
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
CID 141005164
4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
CID 19909380
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile (CID 82137373) is 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile is N#CC(CCc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile?
The InChIKey is AQNFVAWQWMWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N/c17-15-9-8-13(10-16(15)18)14(11-19)7-6-12-4-2-1-3-5-12/h1-5,8-10,14H,6-7H2.
What are the key properties of 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile?
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile has a molecular weight of 290.19 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 82137373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).