2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene

C8H9ClF2 — CID 143727046

IUPAC2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)=C(C)C(F)C1F
InChIInChI=1S/C8H9ClF2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,7-8H,1-2H3
InChIKeyIYISUSZUPGJHKC-UHFFFAOYSA-N
MW178.61 g/mol
LogP3.14
Rot. Bonds

About 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene

2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene (PubChem CID 143727046) has the molecular formula C8H9ClF2 and a molecular weight of 178.61 g/mol. Its IUPAC name is 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene
PubChem CID143727046
Molecular FormulaC8H9ClF2
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)=C(C)C(F)C1F
InChIInChI=1S/C8H9ClF2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,7-8H,1-2H3
InChIKeyIYISUSZUPGJHKC-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene (CID 143727046) is 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene is CC1=CC(Cl)=C(C)C(F)C1F.
What is the InChIKey of 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene?
The InChIKey is IYISUSZUPGJHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,7-8H,1-2H3.
What are the key properties of 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene?
2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene has a molecular weight of 178.61 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-difluoro-1,4-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 143727046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).