3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid

C10H6BrF5O2 — CID 162738241

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6BrF5O2/c11-7-2-5(4-9(12,13)8(17)18)1-6(3-7)10(14,15)16/h1-3H,4H2,(H,17,18)
InChIKeyLLEIFDUTFYSJRD-UHFFFAOYSA-N
MW333.05 g/mol
LogP3.73
Rot. Bonds3

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid

3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid (PubChem CID 162738241) has the molecular formula C10H6BrF5O2 and a molecular weight of 333.05 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
PubChem CID162738241
Molecular FormulaC10H6BrF5O2
Molecular Weight333.05 g/mol
Exact Mass331.95
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6BrF5O2/c11-7-2-5(4-9(12,13)8(17)18)1-6(3-7)10(14,15)16/h1-3H,4H2,(H,17,18)
InChIKeyLLEIFDUTFYSJRD-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
CID 139684663
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
CID 46838904
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid (CID 162738241) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid is O=C(O)C(F)(F)Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid?
The InChIKey is LLEIFDUTFYSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O2/c11-7-2-5(4-9(12,13)8(17)18)1-6(3-7)10(14,15)16/h1-3H,4H2,(H,17,18).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid?
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid has a molecular weight of 333.05 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 162738241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).