3-(3,4-dichlorophenyl)-5-fluorobenzonitrile

C13H6Cl2FN — CID 134623269

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

About 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile

3-(3,4-dichlorophenyl)-5-fluorobenzonitrile (PubChem CID 134623269) has the molecular formula C13H6Cl2FN and a molecular weight of 266.10 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
PubChem CID134623269
Molecular FormulaC13H6Cl2FN
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H6Cl2FN/c14-12-2-1-9(6-13(12)15)10-3-8(7-17)4-11(16)5-10/h1-6H
InChIKeyFAOBVKXHEOCYTI-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile (CID 134623269) is 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile?
The InChIKey is FAOBVKXHEOCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN/c14-12-2-1-9(6-13(12)15)10-3-8(7-17)4-11(16)5-10/h1-6H.
What are the key properties of 3-(3,4-dichlorophenyl)-5-fluorobenzonitrile?
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile 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-(3,4-dichlorophenyl)-5-fluorobenzonitrile is sourced from PubChem (CID 134623269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).