(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid

C15H20FNO2 — CID 109375424

IUPAC(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCCN(CC)Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20FNO2/c1-3-9-17(4-2)11-12-5-7-14(16)13(10-12)6-8-15(18)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)/b8-6+
InChIKeyDRMQFWCOFBHTGG-SOFGYWHQSA-N
MW265.33 g/mol
LogP3.16
Rot. Bonds7

About (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 109375424) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID109375424
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCCN(CC)Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20FNO2/c1-3-9-17(4-2)11-12-5-7-14(16)13(10-12)6-8-15(18)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)/b8-6+
InChIKeyDRMQFWCOFBHTGG-SOFGYWHQSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]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

3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581
Ammonium, benzyltriethyl-, acetate
CID 52126
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
(2E)-3-(Dibenzylcarbamoyl)prop-2-enoic acid
CID 713354
Phenethylamine, N-(4-(p-fluorophenyl)-4-phenyl-3-butenyl)-N-methyl-, maleate (1:1)
CID 6444435
1-Benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 1515312
(E)-4-[methyl(naphthalen-1-ylmethyl)amino]but-2-enoic acid
CID 44274510
(E)-3-(4-Fluoro-benzylcarbamoyl)-acrylic acid
CID 711811
3-{[3-(4-Fluoro-benzyl)-benzyl]-methyl-carbamoyl}-2-hydroxy-acrylic acid
CID 54689281
3-[tert-Butyl-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689304
3-[(4-Fluoro-benzyl)-isopropyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689306

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid (CID 109375424) is (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid is CCCN(CC)Cc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is DRMQFWCOFBHTGG-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-3-9-17(4-2)11-12-5-7-14(16)13(10-12)6-8-15(18)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).