3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid

C12H14FNO3 — CID 57006862

IUPAC3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
SMILESO=C(O)C(=CF)NOCCCc1ccccc1
InChIInChI=1S/C12H14FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2,(H,15,16)
InChIKeyORXGXYGJYCWCMB-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.04
Rot. Bonds7

About 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid

3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid (PubChem CID 57006862) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
PubChem CID57006862
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
SMILESO=C(O)C(=CF)NOCCCc1ccccc1
InChIInChI=1S/C12H14FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2,(H,15,16)
InChIKeyORXGXYGJYCWCMB-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
2-Amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 141372334
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453
5-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 176142591
(E)-2-amino-3-(4-fluorophenyl)prop-2-enoic acid
CID 104830843
(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid
CID 104830859

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid (CID 57006862) is 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid is O=C(O)C(=CF)NOCCCc1ccccc1.
What is the InChIKey of 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid?
The InChIKey is ORXGXYGJYCWCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2,(H,15,16).
What are the key properties of 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid?
3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid is sourced from PubChem (CID 57006862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).