3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid

C12H12FNO3 — CID 56634144

IUPAC3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
SMILESO=C(O)C(=CF)NOCC=Cc1ccccc1
InChIInChI=1S/C12H12FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-7,9,14H,8H2,(H,15,16)
InChIKeyFXKHWXXLENRURB-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.12
Rot. Bonds6

About 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid

3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid (PubChem CID 56634144) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
PubChem CID56634144
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
SMILESO=C(O)C(=CF)NOCC=Cc1ccccc1
InChIInChI=1S/C12H12FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-7,9,14H,8H2,(H,15,16)
InChIKeyFXKHWXXLENRURB-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.12
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

Phenyldehydroalanine
CID 5702627
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
Styryldehydroalanine
CID 6443639
2-Nitro-3-phenylprop-2-enoic acid
CID 54529426
Aethyl-Amidozimmtsaure
CID 69845269
2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
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-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid (CID 56634144) is 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid is O=C(O)C(=CF)NOCC=Cc1ccccc1.
What is the InChIKey of 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The InChIKey is FXKHWXXLENRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-11(12(15)16)14-17-8-4-7-10-5-2-1-3-6-10/h1-7,9,14H,8H2,(H,15,16).
What are the key properties of 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid has a molecular weight of 237.23 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid is sourced from PubChem (CID 56634144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).