(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid

C14H16FNO2 — CID 166990001

IUPAC(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid
SMILESC=C(F)N(/C(=C\C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H16FNO2/c1-4-13(14(17)18)16(11(3)15)10(2)12-8-6-5-7-9-12/h4-10H,3H2,1-2H3,(H,17,18)/b13-4-
InChIKeySWVDPJOGHMOASH-PQMHYQBVSA-N
MW249.28 g/mol
LogP3.48
Rot. Bonds5

About (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid

(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid (PubChem CID 166990001) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid
PubChem CID166990001
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid
SMILESC=C(F)N(/C(=C\C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H16FNO2/c1-4-13(14(17)18)16(11(3)15)10(2)12-8-6-5-7-9-12/h4-10H,3H2,1-2H3,(H,17,18)/b13-4-
InChIKeySWVDPJOGHMOASH-PQMHYQBVSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid (CID 166990001) is (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid is C=C(F)N(/C(=C\C)C(=O)O)C(C)c1ccccc1.
What is the InChIKey of (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid?
The InChIKey is SWVDPJOGHMOASH-PQMHYQBVSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-4-13(14(17)18)16(11(3)15)10(2)12-8-6-5-7-9-12/h4-10H,3H2,1-2H3,(H,17,18)/b13-4-.
What are the key properties of (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid?
(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid has a molecular weight of 249.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 166990001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).