N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide

C12H16F2N2O — CID 54966098

IUPACN-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O/c1-15-6-2-3-12(17)16-8-9-4-5-10(13)11(14)7-9/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVHSQNDKBHAYCJN-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.58
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide

N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide (PubChem CID 54966098) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
PubChem CID54966098
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O/c1-15-6-2-3-12(17)16-8-9-4-5-10(13)11(14)7-9/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVHSQNDKBHAYCJN-UHFFFAOYSA-N
XLogP1.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide 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-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392
N-[4-[(3-fluoro-4-methylphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 34316547
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[(2-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119679682
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
N-[(3-fluoro-4-methylphenyl)methyl]-2-(methylamino)acetamide
CID 43388450
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide (CID 54966098) is N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide is CNCCCC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide?
The InChIKey is VHSQNDKBHAYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-15-6-2-3-12(17)16-8-9-4-5-10(13)11(14)7-9/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide?
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide has a molecular weight of 242.27 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide is sourced from PubChem (CID 54966098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).