(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid

C10H6BrF3O3 — CID 167530765

IUPAC(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrF3O3/c11-8-5-7(17-10(12,13)14)3-1-6(8)2-4-9(15)16/h1-5H,(H,15,16)/b4-2+
InChIKeyREUPMGHJZWTHDT-DUXPYHPUSA-N
MW311.05 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 167530765) has the molecular formula C10H6BrF3O3 and a molecular weight of 311.05 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID167530765
Molecular FormulaC10H6BrF3O3
Molecular Weight311.05 g/mol
Exact Mass309.95
IUPAC Name(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrF3O3/c11-8-5-7(17-10(12,13)14)3-1-6(8)2-4-9(15)16/h1-5H,(H,15,16)/b4-2+
InChIKeyREUPMGHJZWTHDT-DUXPYHPUSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.05
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169460050
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 167530765) is (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is REUPMGHJZWTHDT-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H6BrF3O3/c11-8-5-7(17-10(12,13)14)3-1-6(8)2-4-9(15)16/h1-5H,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 311.05 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 167530765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).