N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide

C13H15ClFN3O2 — CID 3130667

IUPACN'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)NN=Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3O2/c1-8(2)17-12(19)6-13(20)18-16-7-9-10(14)4-3-5-11(9)15/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyXZDBASOKWJYPSR-UHFFFAOYSA-N
MW299.73 g/mol
LogP1.84
Rot. Bonds5

About N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide

N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide (PubChem CID 3130667) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
PubChem CID3130667
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC NameN'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)NN=Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3O2/c1-8(2)17-12(19)6-13(20)18-16-7-9-10(14)4-3-5-11(9)15/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyXZDBASOKWJYPSR-UHFFFAOYSA-N
XLogP1.84
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 51.84
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 94847587
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2695109
N'-[(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
CID 2251149
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 94837776
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070
2-(4-tert-butylphenoxy)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5450012
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 6045668

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The IUPAC name of N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide (CID 3130667) is N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide.
What is the SMILES notation for N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The canonical SMILES for N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)NN=Cc1c(F)cccc1Cl.
What is the InChIKey of N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The InChIKey is XZDBASOKWJYPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-8(2)17-12(19)6-13(20)18-16-7-9-10(14)4-3-5-11(9)15/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide has a molecular weight of 299.73 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide is sourced from PubChem (CID 3130667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).