3-(2-amino-4-fluorophenyl)prop-2-enoic acid

C9H8FNO2 — CID 169460317

IUPAC3-(2-amino-4-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyWVDLATLWZXNTLR-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.51
Rot. Bonds2

About 3-(2-amino-4-fluorophenyl)prop-2-enoic acid

3-(2-amino-4-fluorophenyl)prop-2-enoic acid (PubChem CID 169460317) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)prop-2-enoic acid
PubChem CID169460317
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-(2-amino-4-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyWVDLATLWZXNTLR-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-4-fluorophenyl)prop-2-enoic acid (CID 169460317) is 3-(2-amino-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)prop-2-enoic acid is Nc1cc(F)ccc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is WVDLATLWZXNTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,11H2,(H,12,13).
What are the key properties of 3-(2-amino-4-fluorophenyl)prop-2-enoic acid?
3-(2-amino-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 181.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).