3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide

C12H12ClFN2O2 — CID 67558631

IUPAC3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide
SMILESC=C(NC=C(OC)C(N)=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O2/c1-7(16-6-11(18-2)12(15)17)9-5-8(13)3-4-10(9)14/h3-6,16H,1H2,2H3,(H2,15,17)
InChIKeyRMMINEZUYSBBNG-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.01
Rot. Bonds5

About 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide

3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide (PubChem CID 67558631) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide
PubChem CID67558631
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Name3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide
SMILESC=C(NC=C(OC)C(N)=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O2/c1-7(16-6-11(18-2)12(15)17)9-5-8(13)3-4-10(9)14/h3-6,16H,1H2,2H3,(H2,15,17)
InChIKeyRMMINEZUYSBBNG-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypropanamide
CID 115602079
2-Chloro-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290534
(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide
CID 145173713
2-[(4-Chloro-2-ethylcyclohepta-1,3,6-trien-1-yl)amino]-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 145173736
(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one
CID 145173745
(E)-3-[(2,6-difluorophenyl)methylamino]-2-methoxyprop-2-enamide
CID 145173980
(E)-2-methoxy-3-[(3,4,5-trifluorophenyl)methylamino]prop-2-enamide
CID 145174007
(E)-3-[(4-fluoro-3-methylphenyl)methylamino]-2-methoxyprop-2-enamide
CID 145174041
2-Amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 145174188
(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide
CID 145174212
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyridin-4-one
CID 145174221
2-(3-Chloro-5-fluorophenyl)pyridin-4(1H)-one
CID 53229416

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide?
The IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide (CID 67558631) is 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide.
What is the SMILES notation for 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide?
The canonical SMILES for 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide is C=C(NC=C(OC)C(N)=O)c1cc(Cl)ccc1F.
What is the InChIKey of 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide?
The InChIKey is RMMINEZUYSBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-7(16-6-11(18-2)12(15)17)9-5-8(13)3-4-10(9)14/h3-6,16H,1H2,2H3,(H2,15,17).
What are the key properties of 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide?
3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide has a molecular weight of 270.69 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-fluorophenyl)ethenylamino]-2-methoxyprop-2-enamide is sourced from PubChem (CID 67558631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).