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

C10H7BrF3NO3 — CID 134624085

IUPAC(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESNc1c(OC(F)(F)F)ccc(/C=C/C(=O)O)c1Br
InChIInChI=1S/C10H7BrF3NO3/c11-8-5(2-4-7(16)17)1-3-6(9(8)15)18-10(12,13)14/h1-4H,15H2,(H,16,17)/b4-2+
InChIKeyYLPCUUVOMCTKSK-DUXPYHPUSA-N
MW326.07 g/mol
LogP3.03
Rot. Bonds3

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

(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 134624085) has the molecular formula C10H7BrF3NO3 and a molecular weight of 326.07 g/mol. Its IUPAC name is (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID134624085
Molecular FormulaC10H7BrF3NO3
Molecular Weight326.07 g/mol
Exact Mass324.96
IUPAC Name(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESNc1c(OC(F)(F)F)ccc(/C=C/C(=O)O)c1Br
InChIInChI=1S/C10H7BrF3NO3/c11-8-5(2-4-7(16)17)1-3-6(9(8)15)18-10(12,13)14/h1-4H,15H2,(H,16,17)/b4-2+
InChIKeyYLPCUUVOMCTKSK-DUXPYHPUSA-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'}

Analyze (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)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

(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118999666
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
2-bromo-3-fluoro-6-(trifluoromethoxy)aniline
CID 118995381
(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998841
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 134624085) is (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is Nc1c(OC(F)(F)F)ccc(/C=C/C(=O)O)c1Br.
What is the InChIKey of (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is YLPCUUVOMCTKSK-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H7BrF3NO3/c11-8-5(2-4-7(16)17)1-3-6(9(8)15)18-10(12,13)14/h1-4H,15H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-amino-2-bromo-4-(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-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134624085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).