N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide

C12H16F2N2OS — CID 60842031

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2OS/c1-15-8-4-7-11(17)16-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyDKGPQCKZHYSKOW-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide

N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide (PubChem CID 60842031) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
PubChem CID60842031
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2OS/c1-15-8-4-7-11(17)16-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyDKGPQCKZHYSKOW-UHFFFAOYSA-N
XLogP2.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
N-[2-(difluoromethylsulfanyl)phenyl]-4-phenoxybutanamide
CID 112766444
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
N-[2-(2,2-difluoroethoxy)phenyl]-4-(methylamino)butanamide
CID 119814465
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119770513
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
CID 99849859
3-(2-chlorophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]propanamide
CID 31523997

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide (CID 60842031) is N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide?
The InChIKey is DKGPQCKZHYSKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-15-8-4-7-11(17)16-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide?
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide has a molecular weight of 274.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 60842031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).