2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

C12H14F3NO2S — CID 103738048

IUPAC2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO2S/c1-12(18,6-19-2)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,18H,5-6H2,1-2H3,(H,16,17)
InChIKeyGXNQKAKMDJYPIV-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.95
Rot. Bonds5

About 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 103738048) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID103738048
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO2S/c1-12(18,6-19-2)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,18H,5-6H2,1-2H3,(H,16,17)
InChIKeyGXNQKAKMDJYPIV-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 106244759
5-chloro-2-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113245885
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
2-fluoro-N-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]benzamide
CID 103711880
4-bromo-2,6-difluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103747096
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (CID 103738048) is 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)(O)CNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is GXNQKAKMDJYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-12(18,6-19-2)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,18H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 293.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 103738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).