(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide

C16H14FN3O — CID 178135142

IUPAC(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide
SMILESNC(=O)C(/C=N/c1ccccc1)=C(/N)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c17-12-8-6-11(7-9-12)15(18)14(16(19)21)10-20-13-4-2-1-3-5-13/h1-10H,18H2,(H2,19,21)/b15-14+,20-10+
InChIKeyKELVNAYIIBVORU-JLTRSUCCSA-N
MW283.31 g/mol
LogP2.38
Rot. Bonds4

About (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide

(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide (PubChem CID 178135142) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide
PubChem CID178135142
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide
SMILESNC(=O)C(/C=N/c1ccccc1)=C(/N)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c17-12-8-6-11(7-9-12)15(18)14(16(19)21)10-20-13-4-2-1-3-5-13/h1-10H,18H2,(H2,19,21)/b15-14+,20-10+
InChIKeyKELVNAYIIBVORU-JLTRSUCCSA-N
XLogP2.38
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide?
The IUPAC name of (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide (CID 178135142) is (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide is NC(=O)C(/C=N/c1ccccc1)=C(/N)c1ccc(F)cc1.
What is the InChIKey of (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide?
The InChIKey is KELVNAYIIBVORU-JLTRSUCCSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-12-8-6-11(7-9-12)15(18)14(16(19)21)10-20-13-4-2-1-3-5-13/h1-10H,18H2,(H2,19,21)/b15-14+,20-10+.
What are the key properties of (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide?
(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide has a molecular weight of 283.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide is sourced from PubChem (CID 178135142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).