(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid

C13H16FNO2 — CID 103233396

IUPAC(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCc1ccccc1F
InChIInChI=1S/C13H16FNO2/c1-10(8-13(16)17)9-15-7-6-11-4-2-3-5-12(11)14/h2-5,8,15H,6-7,9H2,1H3,(H,16,17)/b10-8-
InChIKeyNOYUUOYAKPLDNX-NTMALXAHSA-N
MW237.27 g/mol
LogP1.99
Rot. Bonds6

About (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid

(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103233396) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103233396
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCc1ccccc1F
InChIInChI=1S/C13H16FNO2/c1-10(8-13(16)17)9-15-7-6-11-4-2-3-5-12(11)14/h2-5,8,15H,6-7,9H2,1H3,(H,16,17)/b10-8-
InChIKeyNOYUUOYAKPLDNX-NTMALXAHSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluorophenyl)ethylamino]propan-2-one
CID 115235072
(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
CID 103258778
N-[2-[2-(2-fluorophenyl)ethylamino]ethyl]acetamide
CID 103604204
(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
CID 103239794
N'-[2-(2-fluorophenyl)ethyl]-N-methylmethanediamine
CID 115227243
N-(2,6-dimethylphenyl)-2-[2-(2-fluorophenyl)ethylamino]acetamide
CID 109000172
N-(4-acetylphenyl)-2-[2-(2-fluorophenyl)ethylamino]acetamide
CID 109000209
N-[2-(2-fluorophenyl)ethyl]-2-methylidenebutan-1-amine
CID 66047104
2-[2-(2-fluorophenyl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60646650
2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
CID 115250078
ethane;N-ethyl-2-(2-fluorophenyl)ethanamine
CID 155737119
2-[2-(2-fluorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000124

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid (CID 103233396) is (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNCCc1ccccc1F.
What is the InChIKey of (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is NOYUUOYAKPLDNX-NTMALXAHSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10(8-13(16)17)9-15-7-6-11-4-2-3-5-12(11)14/h2-5,8,15H,6-7,9H2,1H3,(H,16,17)/b10-8-.
What are the key properties of (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid?
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).