2-(3-chloro-4-fluorophenyl)acetonitrile

C8H5ClFN — CID 2773725

IUPAC2-(3-chloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChIKeyGAUHFGRZXPVMQD-UHFFFAOYSA-N
MW169.59 g/mol
LogP2.55
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)acetonitrile

2-(3-chloro-4-fluorophenyl)acetonitrile (PubChem CID 2773725) has the molecular formula C8H5ClFN and a molecular weight of 169.59 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)acetonitrile
PubChem CID2773725
Molecular FormulaC8H5ClFN
Molecular Weight169.59 g/mol
Exact Mass169.01
IUPAC Name2-(3-chloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChIKeyGAUHFGRZXPVMQD-UHFFFAOYSA-N
XLogP2.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.59
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)acetonitrile (CID 2773725) is 2-(3-chloro-4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)acetonitrile is N#CCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)acetonitrile?
The InChIKey is GAUHFGRZXPVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)acetonitrile?
2-(3-chloro-4-fluorophenyl)acetonitrile has a molecular weight of 169.59 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)acetonitrile is sourced from PubChem (CID 2773725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).