methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate

C14H18FNO2 — CID 103239072

IUPACmethyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCc1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-11(14(17)18-2)6-8-16-9-7-12-4-3-5-13(15)10-12/h3-6,10,16H,7-9H2,1-2H3/b11-6+
InChIKeyBNYOHRUYGPBHTE-IZZDOVSWSA-N
MW251.30 g/mol
LogP2.08
Rot. Bonds6

About methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate

methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate (PubChem CID 103239072) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate
PubChem CID103239072
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCc1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-11(14(17)18-2)6-8-16-9-7-12-4-3-5-13(15)10-12/h3-6,10,16H,7-9H2,1-2H3/b11-6+
InChIKeyBNYOHRUYGPBHTE-IZZDOVSWSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (Z)-2-ethyl-4-[2-(3-fluorophenyl)ethylamino]but-2-enoate
CID 103239050
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
CID 103247981
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
CID 127125179
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
CID 115241834
N-ethyl-2-[2-(3-fluorophenyl)ethylamino]acetamide
CID 43401960
methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate
CID 136561248
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
2-(3-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
CID 60697587
1-[2-(3-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885285
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate (CID 103239072) is methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNCCc1cccc(F)c1.
What is the InChIKey of methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate?
The InChIKey is BNYOHRUYGPBHTE-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(14(17)18-2)6-8-16-9-7-12-4-3-5-13(15)10-12/h3-6,10,16H,7-9H2,1-2H3/b11-6+.
What are the key properties of methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate?
methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate has a molecular weight of 251.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103239072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).