3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid

C13H13F4NO2 — CID 79709475

IUPAC3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-18(8-13(15,16)17)7-10-4-9(2-3-12(19)20)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyFJFOBADYEOHOSW-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.92
Rot. Bonds5

About 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 79709475) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID79709475
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-18(8-13(15,16)17)7-10-4-9(2-3-12(19)20)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyFJFOBADYEOHOSW-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]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-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79709008

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 79709475) is 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1cc(F)cc(C=CC(=O)O)c1)CC(F)(F)F.
What is the InChIKey of 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FJFOBADYEOHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c1-18(8-13(15,16)17)7-10-4-9(2-3-12(19)20)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 291.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79709475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).