5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene

C7H7ClF2 — CID 89093943

IUPAC5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CC(Cl)C=C1F
InChIInChI=1S/C7H7ClF2/c1-4-6(9)2-5(8)3-7(4)10/h2,5H,3H2,1H3
InChIKeyHWCRKMFZFAEPRL-UHFFFAOYSA-N
MW164.58 g/mol
LogP3.09
Rot. Bonds

About 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene

5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene (PubChem CID 89093943) has the molecular formula C7H7ClF2 and a molecular weight of 164.58 g/mol. Its IUPAC name is 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene
PubChem CID89093943
Molecular FormulaC7H7ClF2
Molecular Weight164.58 g/mol
Exact Mass164.02
IUPAC Name5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CC(Cl)C=C1F
InChIInChI=1S/C7H7ClF2/c1-4-6(9)2-5(8)3-7(4)10/h2,5H,3H2,1H3
InChIKeyHWCRKMFZFAEPRL-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.58
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-1,3-difluoro-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene (CID 89093943) is 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene is CC1=C(F)CC(Cl)C=C1F.
What is the InChIKey of 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene?
The InChIKey is HWCRKMFZFAEPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2/c1-4-6(9)2-5(8)3-7(4)10/h2,5H,3H2,1H3.
What are the key properties of 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene?
5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene has a molecular weight of 164.58 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-difluoro-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89093943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).