2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene

C8H10ClF — CID 139408815

IUPAC2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(C)C(F)=C1Cl
InChIInChI=1S/C8H10ClF/c1-5-3-4-6(2)8(10)7(5)9/h3,6H,4H2,1-2H3
InChIKeyIORVBDJTCHKTIE-UHFFFAOYSA-N
MW160.62 g/mol
LogP3.39
Rot. Bonds

About 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene

2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene (PubChem CID 139408815) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
PubChem CID139408815
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(C)C(F)=C1Cl
InChIInChI=1S/C8H10ClF/c1-5-3-4-6(2)8(10)7(5)9/h3,6H,4H2,1-2H3
InChIKeyIORVBDJTCHKTIE-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene (CID 139408815) is 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene is CC1=CCC(C)C(F)=C1Cl.
What is the InChIKey of 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene?
The InChIKey is IORVBDJTCHKTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF/c1-5-3-4-6(2)8(10)7(5)9/h3,6H,4H2,1-2H3.
What are the key properties of 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene?
2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene has a molecular weight of 160.62 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 139408815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).