2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H8F2O2 — CID 153025051

IUPAC2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)CC=CC(F)=C1C(=O)O
InChIInChI=1S/C8H8F2O2/c1-8(10)4-2-3-5(9)6(8)7(11)12/h2-3H,4H2,1H3,(H,11,12)
InChIKeyVCRMHZLVMKGOLJ-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.98
Rot. Bonds1

About 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid

2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 153025051) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID153025051
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(F)CC=CC(F)=C1C(=O)O
InChIInChI=1S/C8H8F2O2/c1-8(10)4-2-3-5(9)6(8)7(11)12/h2-3H,4H2,1H3,(H,11,12)
InChIKeyVCRMHZLVMKGOLJ-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 153025051) is 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(F)CC=CC(F)=C1C(=O)O.
What is the InChIKey of 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is VCRMHZLVMKGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-8(10)4-2-3-5(9)6(8)7(11)12/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 153025051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).