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

C13H10BrF3O3 — CID 170837348

IUPAC3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H10BrF3O3/c1-7(18)12(14)9-3-2-4-10(13(15,16)17)8(9)5-6-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyMIOULRCFHRYFCR-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.83
Rot. Bonds4

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

3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 170837348) has the molecular formula C13H10BrF3O3 and a molecular weight of 351.12 g/mol. Its IUPAC name is 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID170837348
Molecular FormulaC13H10BrF3O3
Molecular Weight351.12 g/mol
Exact Mass349.98
IUPAC Name3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(C(F)(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H10BrF3O3/c1-7(18)12(14)9-3-2-4-10(13(15,16)17)8(9)5-6-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyMIOULRCFHRYFCR-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.83
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-(trifluoromethyl)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-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 165342727
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 170837348) is 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1cccc(C(F)(F)F)c1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MIOULRCFHRYFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O3/c1-7(18)12(14)9-3-2-4-10(13(15,16)17)8(9)5-6-11(19)20/h2-6,12H,1H3,(H,19,20).
What are the key properties of 3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 351.12 g/mol, XLogP of 3.83, 4 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-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).