3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C13H16FNO3 — CID 54974677

IUPAC3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-15(6-7-16)9-11-4-2-10(8-12(11)14)3-5-13(17)18/h2-5,8,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyBUBVAZZFBOLCDB-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.35
Rot. Bonds6

About 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54974677) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54974677
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-15(6-7-16)9-11-4-2-10(8-12(11)14)3-5-13(17)18/h2-5,8,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyBUBVAZZFBOLCDB-UHFFFAOYSA-N
XLogP1.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 54974677) is 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is CN(CCO)Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is BUBVAZZFBOLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15(6-7-16)9-11-4-2-10(8-12(11)14)3-5-13(17)18/h2-5,8,16H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).