2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

C12H12F5NO2S — CID 106244759

IUPAC2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2S/c1-12(20,4-21-2)3-18-11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,3-4H2,1-2H3,(H,18,19)
InChIKeyNIDVPVPFDKTXFY-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.23
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 106244759) has the molecular formula C12H12F5NO2S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID106244759
Molecular FormulaC12H12F5NO2S
Molecular Weight329.29 g/mol
Exact Mass329.05
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2S/c1-12(20,4-21-2)3-18-11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,3-4H2,1-2H3,(H,18,19)
InChIKeyNIDVPVPFDKTXFY-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,6-difluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103747096
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
CID 65113934
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
CID 96565339
4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113342863
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939
N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-6-methylpyridine-2-carboxamide
CID 95773940

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (CID 106244759) is 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)(O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is NIDVPVPFDKTXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2S/c1-12(20,4-21-2)3-18-11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 329.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 106244759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).