3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile

C13H6Cl2FN — CID 172993860

IUPAC3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H6Cl2FN/c14-11-4-8(7-17)3-10(5-11)9-1-2-13(16)12(15)6-9/h1-6H
InChIKeyREDIWISSJHNVAX-UHFFFAOYSA-N
MW266.10 g/mol
LogP4.67
Rot. Bonds1

About 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile

3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile (PubChem CID 172993860) has the molecular formula C13H6Cl2FN and a molecular weight of 266.10 g/mol. Its IUPAC name is 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
PubChem CID172993860
Molecular FormulaC13H6Cl2FN
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H6Cl2FN/c14-11-4-8(7-17)3-10(5-11)9-1-2-13(16)12(15)6-9/h1-6H
InChIKeyREDIWISSJHNVAX-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
1-(3-chloro-4-fluorophenyl)-3,5-difluorobenzene
CID 142366576
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
2-[4-(3-chloro-4-fluorophenyl)-2-fluorophenyl]acetonitrile
CID 175670145
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524721
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile?
The IUPAC name of 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile (CID 172993860) is 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile is N#Cc1cc(Cl)cc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile?
The InChIKey is REDIWISSJHNVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN/c14-11-4-8(7-17)3-10(5-11)9-1-2-13(16)12(15)6-9/h1-6H.
What are the key properties of 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile?
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile has a molecular weight of 266.10 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile is sourced from PubChem (CID 172993860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).