3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid

C17H16FNO2 — CID 76999912

IUPAC3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(C=CC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO2/c1-2-19(16-5-3-4-14(18)12-16)15-9-6-13(7-10-15)8-11-17(20)21/h3-12H,2H2,1H3,(H,20,21)
InChIKeyPSBUVEGHNAXZRH-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid

3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid (PubChem CID 76999912) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
PubChem CID76999912
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(C=CC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO2/c1-2-19(16-5-3-4-14(18)12-16)15-9-6-13(7-10-15)8-11-17(20)21/h3-12H,2H2,1H3,(H,20,21)
InChIKeyPSBUVEGHNAXZRH-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(N-ethyl-3-fluoroanilino)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-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 52933743
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(1R)-1-[4-(N-ethyl-3-fluoroanilino)phenyl]ethanol
CID 78940802
1-[4-(N-ethyl-3-fluoroanilino)-2-hydroxyphenyl]ethanone
CID 79600398
4-(N-ethyl-3-fluoroanilino)thiophene-2-carboxylic acid
CID 113403969
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930869
1-[5-(N-ethyl-3-fluoroanilino)-2-pyridinyl]ethanone
CID 83118884
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705
1,3-difluorobenzene;hex-2-enoic acid
CID 159871894
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid (CID 76999912) is 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid is CCN(c1ccc(C=CC(=O)O)cc1)c1cccc(F)c1.
What is the InChIKey of 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid?
The InChIKey is PSBUVEGHNAXZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-19(16-5-3-4-14(18)12-16)15-9-6-13(7-10-15)8-11-17(20)21/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid?
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).