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

C13H16FNO2 — CID 54974830

IUPAC3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(C)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C13H16FNO2/c1-3-15(2)9-10-4-6-12(14)11(8-10)5-7-13(16)17/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyGPDZJNYYDCMAIP-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.38
Rot. Bonds5

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

3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 54974830) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID54974830
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(C)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C13H16FNO2/c1-3-15(2)9-10-4-6-12(14)11(8-10)5-7-13(16)17/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyGPDZJNYYDCMAIP-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375583
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid (CID 54974830) is 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid is CCN(C)Cc1ccc(F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is GPDZJNYYDCMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-15(2)9-10-4-6-12(14)11(8-10)5-7-13(16)17/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid?
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 54974830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).