2-(2,6-dichlorophenyl)-4-phenylbutanenitrile

C16H13Cl2N — CID 82137101

IUPAC2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2N/c17-14-7-4-8-15(18)16(14)13(11-19)10-9-12-5-2-1-3-6-12/h1-8,13H,9-10H2
InChIKeyURAOMBQDOCUDLA-UHFFFAOYSA-N
MW290.19 g/mol
LogP5.23
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile

2-(2,6-dichlorophenyl)-4-phenylbutanenitrile (PubChem CID 82137101) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
PubChem CID82137101
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2N/c17-14-7-4-8-15(18)16(14)13(11-19)10-9-12-5-2-1-3-6-12/h1-8,13H,9-10H2
InChIKeyURAOMBQDOCUDLA-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

2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile
CID 134967256
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-amino-4-phenylbutanenitrile
CID 11159479
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
1-(2-chloro-6-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794403
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
1-chloro-2-(2-phenylethyl)benzene
CID 21495838
2-(4-chloroanilino)-4-phenylbutanenitrile
CID 55129359
1,2-dichloro-3-(2-phenylethyl)benzene
CID 139886984

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile (CID 82137101) is 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile is N#CC(CCc1ccccc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile?
The InChIKey is URAOMBQDOCUDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N/c17-14-7-4-8-15(18)16(14)13(11-19)10-9-12-5-2-1-3-6-12/h1-8,13H,9-10H2.
What are the key properties of 2-(2,6-dichlorophenyl)-4-phenylbutanenitrile?
2-(2,6-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-(2,6-dichlorophenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 82137101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).