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

C13H16FNO2 — CID 115237336

IUPAC(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h2-7H,8-10H2,1H3,(H,16,17)/b3-2+
InChIKeyOQZHPVQEKWJVPX-NSCUHMNNSA-N
MW237.27 g/mol
LogP1.94
Rot. Bonds6

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

(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid (PubChem CID 115237336) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
PubChem CID115237336
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h2-7H,8-10H2,1H3,(H,16,17)/b3-2+
InChIKeyOQZHPVQEKWJVPX-NSCUHMNNSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.94
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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Related Compounds

(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid
CID 115237385
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
CID 115237374
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
CID 115237375
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 70090594
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid (CID 115237336) is (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid is CN(C/C=C/C(=O)O)CCc1ccc(F)cc1.
What is the InChIKey of (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
The InChIKey is OQZHPVQEKWJVPX-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h2-7H,8-10H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid?
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 115237336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).