5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile

C7H5ClFN — CID 147165588

IUPAC5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(Cl)C1F
InChIInChI=1S/C7H5ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H
InChIKeyBWRXJSUWUHWFIE-UHFFFAOYSA-N
MW157.57 g/mol
LogP1.95
Rot. Bonds

About 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile

5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile (PubChem CID 147165588) has the molecular formula C7H5ClFN and a molecular weight of 157.57 g/mol. Its IUPAC name is 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile
PubChem CID147165588
Molecular FormulaC7H5ClFN
Molecular Weight157.57 g/mol
Exact Mass157.01
IUPAC Name5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(Cl)C1F
InChIInChI=1S/C7H5ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H
InChIKeyBWRXJSUWUHWFIE-UHFFFAOYSA-N
XLogP1.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.57
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile (CID 147165588) is 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CC(Cl)C1F.
What is the InChIKey of 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is BWRXJSUWUHWFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H.
What are the key properties of 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile?
5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 157.57 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 147165588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).