4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

C8H7ClFN — CID 175632260

IUPAC4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C(F)=CC1Cl
InChIInChI=1S/C8H7ClFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3,5,7H,1H3
InChIKeyKZBQVNQIXKVUIA-UHFFFAOYSA-N
MW171.60 g/mol
LogP2.55
Rot. Bonds

About 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 175632260) has the molecular formula C8H7ClFN and a molecular weight of 171.60 g/mol. Its IUPAC name is 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID175632260
Molecular FormulaC8H7ClFN
Molecular Weight171.60 g/mol
Exact Mass171.03
IUPAC Name4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C(F)=CC1Cl
InChIInChI=1S/C8H7ClFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3,5,7H,1H3
InChIKeyKZBQVNQIXKVUIA-UHFFFAOYSA-N
XLogP2.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.60
LogP ≤ 52.55
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 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (CID 175632260) is 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is CC1C=C(C#N)C(F)=CC1Cl.
What is the InChIKey of 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KZBQVNQIXKVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3,5,7H,1H3.
What are the key properties of 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 171.60 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 175632260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).