(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid

C13H16FNO2 — CID 62979712

IUPAC(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid
SMILESCC(c1ccccc1F)N(C)C/C=C/C(=O)O
InChIInChI=1S/C13H16FNO2/c1-10(11-6-3-4-7-12(11)14)15(2)9-5-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+
InChIKeyHESHJXZIKKNKGV-VMPITWQZSA-N
MW237.27 g/mol
LogP2.46
Rot. Bonds5

About (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid

(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid (PubChem CID 62979712) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid
PubChem CID62979712
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid
SMILESCC(c1ccccc1F)N(C)C/C=C/C(=O)O
InChIInChI=1S/C13H16FNO2/c1-10(11-6-3-4-7-12(11)14)15(2)9-5-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+
InChIKeyHESHJXZIKKNKGV-VMPITWQZSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid (CID 62979712) is (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid is CC(c1ccccc1F)N(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The InChIKey is HESHJXZIKKNKGV-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10(11-6-3-4-7-12(11)14)15(2)9-5-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 62979712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).