3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid

C13H11BrF2O3 — CID 170837310

IUPAC3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H11BrF2O3/c1-7(17)12(14)9-3-2-4-10(13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19)
InChIKeyDQRJZOSMIADALN-UHFFFAOYSA-N
MW333.13 g/mol
LogP3.75
Rot. Bonds5

About 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid

3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 170837310) has the molecular formula C13H11BrF2O3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
PubChem CID170837310
Molecular FormulaC13H11BrF2O3
Molecular Weight333.13 g/mol
Exact Mass331.99
IUPAC Name3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H11BrF2O3/c1-7(17)12(14)9-3-2-4-10(13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19)
InChIKeyDQRJZOSMIADALN-UHFFFAOYSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic 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

3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid (CID 170837310) is 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1cccc(C(F)F)c1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is DQRJZOSMIADALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2O3/c1-7(17)12(14)9-3-2-4-10(13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19).
What are the key properties of 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid?
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 333.13 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).