(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid

C9H8FNO2 — CID 104830859

IUPAC(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C9H8FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-5H,11H2,(H,12,13)/b8-5+
InChIKeyGZLQMEANMXIAJL-VMPITWQZSA-N
MW181.17 g/mol
LogP1.21
Rot. Bonds2

About (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid

(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid (PubChem CID 104830859) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid
PubChem CID104830859
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C9H8FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-5H,11H2,(H,12,13)/b8-5+
InChIKeyGZLQMEANMXIAJL-VMPITWQZSA-N
XLogP1.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluorocinnamic acid
CID 1530234
2-Fluorocinnamic acid
CID 735833
1-Acetamidocinnamic acid
CID 699640
(2E)-3-(3-Fluorophenyl)-2-propenoic acid
CID 1551219
2-Acetamido-3-phenylprop-2-enoic acid
CID 5370579
Phenyldehydroalanine
CID 5702627
(Z)-2-amino-3-phenylpropenoic acid methyl ester
CID 10773647
3-(4-Fluorophenyl)-2-propenoic acid
CID 98070
2-(Acetylamino)-3-phenyl-2-propenoic acid
CID 95631
(Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid
CID 44458718
3-(2-Fluorophenyl)prop-2-enoic acid
CID 67977
(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5706462

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid (CID 104830859) is (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid is N/C(=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid?
The InChIKey is GZLQMEANMXIAJL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-5H,11H2,(H,12,13)/b8-5+.
What are the key properties of (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid has a molecular weight of 181.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 104830859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).