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

C8H7BrF2O2 — CID 151634869

IUPAC4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(Br)C(F)=CC1C(=O)O
InChIInChI=1S/C8H7BrF2O2/c1-8(11)3-5(9)6(10)2-4(8)7(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQRHCFDGCQGGBJG-UHFFFAOYSA-N
MW253.04 g/mol
LogP2.56
Rot. Bonds1

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

4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151634869) has the molecular formula C8H7BrF2O2 and a molecular weight of 253.04 g/mol. Its IUPAC name is 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151634869
Molecular FormulaC8H7BrF2O2
Molecular Weight253.04 g/mol
Exact Mass251.96
IUPAC Name4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(Br)C(F)=CC1C(=O)O
InChIInChI=1S/C8H7BrF2O2/c1-8(11)3-5(9)6(10)2-4(8)7(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQRHCFDGCQGGBJG-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 151634869) is 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(F)C=C(Br)C(F)=CC1C(=O)O.
What is the InChIKey of 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QRHCFDGCQGGBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O2/c1-8(11)3-5(9)6(10)2-4(8)7(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 253.04 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151634869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).