N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride

C12H17ClF2N2OS — CID 119770513

IUPACN-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cccc(SC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2OS.ClH/c1-15-7-3-6-11(17)16-9-4-2-5-10(8-9)18-12(13)14;/h2,4-5,8,12,15H,3,6-7H2,1H3,(H,16,17);1H
InChIKeyJYMHJBYWIMYBTQ-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.36
Rot. Bonds7

About N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride

N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119770513) has the molecular formula C12H17ClF2N2OS and a molecular weight of 310.80 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119770513
Molecular FormulaC12H17ClF2N2OS
Molecular Weight310.80 g/mol
Exact Mass310.07
IUPAC NameN-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cccc(SC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2OS.ClH/c1-15-7-3-6-11(17)16-9-4-2-5-10(8-9)18-12(13)14;/h2,4-5,8,12,15H,3,6-7H2,1H3,(H,16,17);1H
InChIKeyJYMHJBYWIMYBTQ-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.36
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-[3-(difluoromethylsulfanyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119770523
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]butanamide
CID 119315980
N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119787006
3-amino-N-[3-(difluoromethylsulfanyl)phenyl]propanamide
CID 119315962
N-[3-(difluoromethylsulfanyl)phenyl]acetamide
CID 4963031
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride
CID 120591461
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide
CID 120591462
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133790
N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride (CID 119770513) is N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)Nc1cccc(SC(F)F)c1.Cl.
What is the InChIKey of N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is JYMHJBYWIMYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS.ClH/c1-15-7-3-6-11(17)16-9-4-2-5-10(8-9)18-12(13)14;/h2,4-5,8,12,15H,3,6-7H2,1H3,(H,16,17);1H.
What are the key properties of N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 310.80 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119770513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).