2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid

C12H12FNO3 — CID 56618313

IUPAC2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h2-7,14H,1,8H2,(H,15,16)
InChIKeyDBRIJMBMJYCYJI-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.96
Rot. Bonds6

About 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid

2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56618313) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56618313
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h2-7,14H,1,8H2,(H,15,16)
InChIKeyDBRIJMBMJYCYJI-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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
Aethyl-Amidozimmtsaure
CID 69845269
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-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
Methyl 3-(2,6-difluorophenyl)-2-(methoxyamino)prop-2-enoate
CID 57291923

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56618313) is 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is DBRIJMBMJYCYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h2-7,14H,1,8H2,(H,15,16).
What are the key properties of 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).