2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid

C9H9BrF2O2 — CID 151996118

IUPAC2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1C=CC(Br)=CC1(F)F
InChIInChI=1S/C9H9BrF2O2/c1-5(8(13)14)7-3-2-6(10)4-9(7,11)12/h2-5,7H,1H3,(H,13,14)
InChIKeyUFRWHDKMGKKZEK-UHFFFAOYSA-N
MW267.07 g/mol
LogP2.81
Rot. Bonds2

About 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid

2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 151996118) has the molecular formula C9H9BrF2O2 and a molecular weight of 267.07 g/mol. Its IUPAC name is 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID151996118
Molecular FormulaC9H9BrF2O2
Molecular Weight267.07 g/mol
Exact Mass265.98
IUPAC Name2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1C=CC(Br)=CC1(F)F
InChIInChI=1S/C9H9BrF2O2/c1-5(8(13)14)7-3-2-6(10)4-9(7,11)12/h2-5,7H,1H3,(H,13,14)
InChIKeyUFRWHDKMGKKZEK-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid (CID 151996118) is 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid is CC(C(=O)O)C1C=CC(Br)=CC1(F)F.
What is the InChIKey of 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is UFRWHDKMGKKZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O2/c1-5(8(13)14)7-3-2-6(10)4-9(7,11)12/h2-5,7H,1H3,(H,13,14).
What are the key properties of 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid?
2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 267.07 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 151996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).