N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide

C13H14FN3O2 — CID 5334645

IUPACN'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-7-15-12(18)8-13(19)17-16-9-10-5-3-4-6-11(10)14/h2-6,9H,1,7-8H2,(H,15,18)(H,17,19)/b16-9+
InChIKeyZTDZZLGMWJSUTL-CXUHLZMHSA-N
MW263.27 g/mol
LogP0.97
Rot. Bonds6

About N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide

N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 5334645) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID5334645
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC NameN'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-7-15-12(18)8-13(19)17-16-9-10-5-3-4-6-11(10)14/h2-6,9H,1,7-8H2,(H,15,18)(H,17,19)/b16-9+
InChIKeyZTDZZLGMWJSUTL-CXUHLZMHSA-N
XLogP0.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide (CID 5334645) is N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F.
What is the InChIKey of N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is ZTDZZLGMWJSUTL-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-7-15-12(18)8-13(19)17-16-9-10-5-3-4-6-11(10)14/h2-6,9H,1,7-8H2,(H,15,18)(H,17,19)/b16-9+.
What are the key properties of N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 263.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2-fluorophenyl)methylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 5334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).