3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

C13H13BrF3NO2 — CID 76912648

IUPAC3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C13H13BrF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyYUNBWYGBUNNAGX-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.94
Rot. Bonds5

About 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76912648) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76912648
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C13H13BrF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyYUNBWYGBUNNAGX-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 76912648) is 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is CCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is YUNBWYGBUNNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20).
What are the key properties of 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 352.15 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).