1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H8F2O2 — CID 174830568

IUPAC1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(F)=CC1(F)C(=O)O
InChIInChI=1S/C8H8F2O2/c1-5-2-3-6(9)4-8(5,10)7(11)12/h2-5H,1H3,(H,11,12)
InChIKeyCOXIOMCBAIMNQL-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.84
Rot. Bonds1

About 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174830568) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174830568
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(F)=CC1(F)C(=O)O
InChIInChI=1S/C8H8F2O2/c1-5-2-3-6(9)4-8(5,10)7(11)12/h2-5H,1H3,(H,11,12)
InChIKeyCOXIOMCBAIMNQL-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 174830568) is 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=CC(F)=CC1(F)C(=O)O.
What is the InChIKey of 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is COXIOMCBAIMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-5-2-3-6(9)4-8(5,10)7(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174830568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).