N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide

C12H14ClFN2O — CID 4157167

IUPACN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
SMILESCC(C)CC(=O)NN=Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2O/c1-8(2)6-12(17)16-15-7-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyBJPQRSFQQCPIJZ-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.98
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide

N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide (PubChem CID 4157167) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
PubChem CID4157167
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
SMILESCC(C)CC(=O)NN=Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2O/c1-8(2)6-12(17)16-15-7-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyBJPQRSFQQCPIJZ-UHFFFAOYSA-N
XLogP2.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
CID 3130667
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
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'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 94847587
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 94837776
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
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
N-[2-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 7976843

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide (CID 4157167) is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide is CC(C)CC(=O)NN=Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide?
The InChIKey is BJPQRSFQQCPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-8(2)6-12(17)16-15-7-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,16,17).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide?
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide has a molecular weight of 256.71 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 4157167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).