3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

C13H10BrF3O4 — CID 170837229

IUPAC3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1C=CC(=O)O
InChIInChI=1S/C13H10BrF3O4/c1-7(18)12(14)10-4-3-9(21-13(15,16)17)6-8(10)2-5-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyDUFQUXIRPHMUCM-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170837229) has the molecular formula C13H10BrF3O4 and a molecular weight of 367.12 g/mol. Its IUPAC name is 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170837229
Molecular FormulaC13H10BrF3O4
Molecular Weight367.12 g/mol
Exact Mass365.97
IUPAC Name3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1C=CC(=O)O
InChIInChI=1S/C13H10BrF3O4/c1-7(18)12(14)10-4-3-9(21-13(15,16)17)6-8(10)2-5-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyDUFQUXIRPHMUCM-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-bromo-1-[2-ethoxy-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615758
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
CID 170837261
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482579
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 170837229) is 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1ccc(OC(F)(F)F)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DUFQUXIRPHMUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O4/c1-7(18)12(14)10-4-3-9(21-13(15,16)17)6-8(10)2-5-11(19)20/h2-6,12H,1H3,(H,19,20).
What are the key properties of 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 367.12 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).