1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene

C7H7ClF2 — CID 123427257

IUPAC1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene
SMILESCC1C(F)=CC=C(Cl)C1F
InChIInChI=1S/C7H7ClF2/c1-4-6(9)3-2-5(8)7(4)10/h2-4,7H,1H3
InChIKeyVDUNIWYICMGPMI-UHFFFAOYSA-N
MW164.58 g/mol
LogP2.95
Rot. Bonds

About 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene

1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene (PubChem CID 123427257) has the molecular formula C7H7ClF2 and a molecular weight of 164.58 g/mol. Its IUPAC name is 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene
PubChem CID123427257
Molecular FormulaC7H7ClF2
Molecular Weight164.58 g/mol
Exact Mass164.02
IUPAC Name1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene
SMILESCC1C(F)=CC=C(Cl)C1F
InChIInChI=1S/C7H7ClF2/c1-4-6(9)3-2-5(8)7(4)10/h2-4,7H,1H3
InChIKeyVDUNIWYICMGPMI-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695908
1-Chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 23123762
(5S)-1,3-dichloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 68330620
5-Chloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 69033093
1-Chloro-5-ethyl-2-fluorocyclopenta-1,3-diene
CID 69945784
1-Chloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 69945909
(6S)-2-chloro-1,5-difluoro-6-methylcyclohexa-1,3-diene
CID 70326511
(5S)-1-chloro-4-fluoro-5-methylcyclohexa-1,3-diene
CID 70326523
5-Chloro-5-fluoro-6-methylcyclohexa-1,3-diene
CID 70365102
(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
CID 89066187
2-Chloro-1-fluoro-5-methylcyclohexa-1,3-diene
CID 89143047
(5R)-2-chloro-3-fluoro-5-methylcyclohexa-1,3-diene
CID 89355569

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene (CID 123427257) is 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene is CC1C(F)=CC=C(Cl)C1F.
What is the InChIKey of 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is VDUNIWYICMGPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2/c1-4-6(9)3-2-5(8)7(4)10/h2-4,7H,1H3.
What are the key properties of 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene?
1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 164.58 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123427257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).