(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid

C7H12FNO2 — CID 87325433

IUPAC(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCF
InChIInChI=1S/C7H12FNO2/c1-9(6-4-8)5-2-3-7(10)11/h2-3H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyNJGYURIYFIAXCF-NSCUHMNNSA-N
MW161.18 g/mol
LogP0.53
Rot. Bonds5

About (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid

(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid (PubChem CID 87325433) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid
PubChem CID87325433
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCF
InChIInChI=1S/C7H12FNO2/c1-9(6-4-8)5-2-3-7(10)11/h2-3H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyNJGYURIYFIAXCF-NSCUHMNNSA-N
XLogP0.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.53
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-[2-fluoroethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid (CID 87325433) is (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CCF.
What is the InChIKey of (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid?
The InChIKey is NJGYURIYFIAXCF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-9(6-4-8)5-2-3-7(10)11/h2-3H,4-6H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid?
(E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid has a molecular weight of 161.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-fluoroethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 87325433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).