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

C10H6BrF3O3 — CID 53401687

IUPAC3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H6BrF3O3/c11-7-3-6(1-2-9(15)16)4-8(5-7)17-10(12,13)14/h1-5H,(H,15,16)
InChIKeyXYTPGFWRUNQUGF-UHFFFAOYSA-N
MW311.05 g/mol
LogP3.45
Rot. Bonds3

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

3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 53401687) has the molecular formula C10H6BrF3O3 and a molecular weight of 311.05 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID53401687
Molecular FormulaC10H6BrF3O3
Molecular Weight311.05 g/mol
Exact Mass309.95
IUPAC Name3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H6BrF3O3/c11-7-3-6(1-2-9(15)16)4-8(5-7)17-10(12,13)14/h1-5H,(H,15,16)
InChIKeyXYTPGFWRUNQUGF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 53401687) is 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is XYTPGFWRUNQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O3/c11-7-3-6(1-2-9(15)16)4-8(5-7)17-10(12,13)14/h1-5H,(H,15,16).
What are the key properties of 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-5-(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 3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 53401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).