3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid

C13H16FNO3 — CID 57228540

IUPAC3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
SMILESCc1cccc(CCCONC(=CF)C(=O)O)c1
InChIInChI=1S/C13H16FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyYVOIXKJCWVRBBF-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.34
Rot. Bonds7

About 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid

3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid (PubChem CID 57228540) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
PubChem CID57228540
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
SMILESCc1cccc(CCCONC(=CF)C(=O)O)c1
InChIInChI=1S/C13H16FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyYVOIXKJCWVRBBF-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.34
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
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
[(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-(2-fluoro-5-methylphenyl)prop-2-enoic acid
CID 104830835
(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
CID 104830857
(2Z,4Z)-6-(4-fluorophenyl)-2-(hydroxyamino)hexa-2,4-dienoic acid
CID 143149454
2-[3-(3-Methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56609208

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid (CID 57228540) is 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid is Cc1cccc(CCCONC(=CF)C(=O)O)c1.
What is the InChIKey of 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid?
The InChIKey is YVOIXKJCWVRBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid?
3-fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.34, 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-(3-methylphenyl)propoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).