(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid

C10H7BrF3NO3 — CID 134629272

IUPAC(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESNc1cc(/C=C/C(=O)O)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H7BrF3NO3/c11-6-4-8(18-10(12,13)14)5(3-7(6)15)1-2-9(16)17/h1-4H,15H2,(H,16,17)/b2-1+
InChIKeyGDWWZOVWCJPDFI-OWOJBTEDSA-N
MW326.07 g/mol
LogP3.03
Rot. Bonds3

About (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 134629272) has the molecular formula C10H7BrF3NO3 and a molecular weight of 326.07 g/mol. Its IUPAC name is (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID134629272
Molecular FormulaC10H7BrF3NO3
Molecular Weight326.07 g/mol
Exact Mass324.96
IUPAC Name(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESNc1cc(/C=C/C(=O)O)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H7BrF3NO3/c11-6-4-8(18-10(12,13)14)5(3-7(6)15)1-2-9(16)17/h1-4H,15H2,(H,16,17)/b2-1+
InChIKeyGDWWZOVWCJPDFI-OWOJBTEDSA-N
XLogP3.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.07
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 134629272) is (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid is Nc1cc(/C=C/C(=O)O)c(OC(F)(F)F)cc1Br.
What is the InChIKey of (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GDWWZOVWCJPDFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7BrF3NO3/c11-6-4-8(18-10(12,13)14)5(3-7(6)15)1-2-9(16)17/h1-4H,15H2,(H,16,17)/b2-1+.
What are the key properties of (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 326.07 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134629272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).