(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide

C11H12F2N2O2 — CID 145173713

IUPAC(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide
SMILESCO/C(=C/NCc1ccc(F)c(F)c1)C(N)=O
InChIInChI=1S/C11H12F2N2O2/c1-17-10(11(14)16)6-15-5-7-2-3-8(12)9(13)4-7/h2-4,6,15H,5H2,1H3,(H2,14,16)/b10-6+
InChIKeyNAKQJBNJYFBMCX-UXBLZVDNSA-N
MW242.23 g/mol
LogP1.03
Rot. Bonds5

About (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide

(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide (PubChem CID 145173713) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide
PubChem CID145173713
Molecular FormulaC11H12F2N2O2
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide
SMILESCO/C(=C/NCc1ccc(F)c(F)c1)C(N)=O
InChIInChI=1S/C11H12F2N2O2/c1-17-10(11(14)16)6-15-5-7-2-3-8(12)9(13)4-7/h2-4,6,15H,5H2,1H3,(H2,14,16)/b10-6+
InChIKeyNAKQJBNJYFBMCX-UXBLZVDNSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide?
The IUPAC name of (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide (CID 145173713) is (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide.
What is the SMILES notation for (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide?
The canonical SMILES for (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide is CO/C(=C/NCc1ccc(F)c(F)c1)C(N)=O.
What is the InChIKey of (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide?
The InChIKey is NAKQJBNJYFBMCX-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-17-10(11(14)16)6-15-5-7-2-3-8(12)9(13)4-7/h2-4,6,15H,5H2,1H3,(H2,14,16)/b10-6+.
What are the key properties of (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide?
(E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide has a molecular weight of 242.23 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3,4-difluorophenyl)methylamino]-2-methoxyprop-2-enamide is sourced from PubChem (CID 145173713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).