2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile

C14H8Cl2FN — CID 175670067

IUPAC2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
SMILESN#CCc1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H8Cl2FN/c15-12-6-9(3-4-18)5-11(7-12)10-1-2-13(16)14(17)8-10/h1-2,5-8H,3H2
InChIKeyNSTSVAKXKXCGIA-UHFFFAOYSA-N
MW280.13 g/mol
LogP4.87
Rot. Bonds2

About 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile

2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile (PubChem CID 175670067) has the molecular formula C14H8Cl2FN and a molecular weight of 280.13 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
PubChem CID175670067
Molecular FormulaC14H8Cl2FN
Molecular Weight280.13 g/mol
Exact Mass279.00
IUPAC Name2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
SMILESN#CCc1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H8Cl2FN/c15-12-6-9(3-4-18)5-11(7-12)10-1-2-13(16)14(17)8-10/h1-2,5-8H,3H2
InChIKeyNSTSVAKXKXCGIA-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile (CID 175670067) is 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile is N#CCc1cc(Cl)cc(-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile?
The InChIKey is NSTSVAKXKXCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN/c15-12-6-9(3-4-18)5-11(7-12)10-1-2-13(16)14(17)8-10/h1-2,5-8H,3H2.
What are the key properties of 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile?
2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile has a molecular weight of 280.13 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile is sourced from PubChem (CID 175670067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).