4-chloro-3,5-difluorobenzonitrile

C7H2ClF2N — CID 19612372

IUPAC4-chloro-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C7H2ClF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
InChIKeyFLWUCEPAGLEAML-UHFFFAOYSA-N
MW173.55 g/mol
LogP2.49
Rot. Bonds

About 4-chloro-3,5-difluorobenzonitrile

4-chloro-3,5-difluorobenzonitrile (PubChem CID 19612372) has the molecular formula C7H2ClF2N and a molecular weight of 173.55 g/mol. Its IUPAC name is 4-chloro-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-chloro-3,5-difluorobenzonitrile
PubChem CID19612372
Molecular FormulaC7H2ClF2N
Molecular Weight173.55 g/mol
Exact Mass172.98
IUPAC Name4-chloro-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C7H2ClF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
InChIKeyFLWUCEPAGLEAML-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-difluorobenzonitrile?
The IUPAC name of 4-chloro-3,5-difluorobenzonitrile (CID 19612372) is 4-chloro-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-chloro-3,5-difluorobenzonitrile?
The canonical SMILES for 4-chloro-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3,5-difluorobenzonitrile?
The InChIKey is FLWUCEPAGLEAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H.
What are the key properties of 4-chloro-3,5-difluorobenzonitrile?
4-chloro-3,5-difluorobenzonitrile has a molecular weight of 173.55 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-difluorobenzonitrile is sourced from PubChem (CID 19612372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).