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

C7H8ClF — CID 66792374

IUPAC4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)C(F)C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3
InChIKeyVACZSQIHXFXYGZ-UHFFFAOYSA-N
MW146.59 g/mol
LogP2.80
Rot. Bonds

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

4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 66792374) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID66792374
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)C(F)C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3
InChIKeyVACZSQIHXFXYGZ-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene (CID 66792374) is 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene is CC1=CC=C(Cl)C(F)C1.
What is the InChIKey of 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is VACZSQIHXFXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-2-3-6(8)7(9)4-5/h2-3,7H,4H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene?
4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66792374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).