4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide

C12H15F2NO2S — CID 111429189

IUPAC4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
SMILESCC(O)CCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H15F2NO2S/c1-8(16)6-7-15-11(17)9-2-4-10(5-3-9)18-12(13)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17)
InChIKeyFCUFDLDOAKXWTL-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.50
Rot. Bonds6

About 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide

4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide (PubChem CID 111429189) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
PubChem CID111429189
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
SMILESCC(O)CCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H15F2NO2S/c1-8(16)6-7-15-11(17)9-2-4-10(5-3-9)18-12(13)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17)
InChIKeyFCUFDLDOAKXWTL-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119507253
4-hydroxy-N-(3-hydroxybutyl)benzamide
CID 64912837
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
N-[2-[[4-(difluoromethylsulfanyl)benzoyl]amino]ethyl]-2-hydroxybenzamide
CID 60572220
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide
CID 125143860
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392818
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 111433796
4-hydroxy-N-(4-hydroxypentyl)benzamide
CID 107300182

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide (CID 111429189) is 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide is CC(O)CCNC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide?
The InChIKey is FCUFDLDOAKXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-8(16)6-7-15-11(17)9-2-4-10(5-3-9)18-12(13)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17).
What are the key properties of 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide?
4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide has a molecular weight of 275.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide is sourced from PubChem (CID 111429189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).