2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide

C11H12ClF2NO2S — CID 103769728

IUPAC2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C11H12ClF2NO2S/c1-18-6-2-3-8(12)7(4-6)11(17)15-5-9(16)10(13)14/h2-4,9-10,16H,5H2,1H3,(H,15,17)
InChIKeyNDOHKFMCGMAHFW-UHFFFAOYSA-N
MW295.74 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide

2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide (PubChem CID 103769728) has the molecular formula C11H12ClF2NO2S and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide
PubChem CID103769728
Molecular FormulaC11H12ClF2NO2S
Molecular Weight295.74 g/mol
Exact Mass295.02
IUPAC Name2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C11H12ClF2NO2S/c1-18-6-2-3-8(12)7(4-6)11(17)15-5-9(16)10(13)14/h2-4,9-10,16H,5H2,1H3,(H,15,17)
InChIKeyNDOHKFMCGMAHFW-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide (CID 103769728) is 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCC(O)C(F)F)c1.
What is the InChIKey of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide?
The InChIKey is NDOHKFMCGMAHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2S/c1-18-6-2-3-8(12)7(4-6)11(17)15-5-9(16)10(13)14/h2-4,9-10,16H,5H2,1H3,(H,15,17).
What are the key properties of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide?
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide has a molecular weight of 295.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 103769728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).