N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide

C12H15F2NO2S — CID 104858070

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCC(F)(F)CO)c1
InChIInChI=1S/C12H15F2NO2S/c1-18-6-9-3-2-4-10(5-9)11(17)15-7-12(13,14)8-16/h2-5,16H,6-8H2,1H3,(H,15,17)
InChIKeyUBORKYOAXOELRB-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.91
Rot. Bonds6

About N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide

N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide (PubChem CID 104858070) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
PubChem CID104858070
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCC(F)(F)CO)c1
InChIInChI=1S/C12H15F2NO2S/c1-18-6-9-3-2-4-10(5-9)11(17)15-7-12(13,14)8-16/h2-5,16H,6-8H2,1H3,(H,15,17)
InChIKeyUBORKYOAXOELRB-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
N-(5-hydroxy-2,2-dimethylpentyl)-3-(methylsulfanylmethyl)benzamide
CID 103899419
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-(methylsulfanylmethyl)benzamide
CID 103712720
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
N-(3-hydroxypentyl)-3-(methylsulfanylmethyl)benzamide
CID 115703473
3-(methylsulfanylmethyl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 43052123
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
3-[[4-(methylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 18271385
3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9426198
3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114182043
N-[(2-chlorophenyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 9209764

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide (CID 104858070) is N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide is CSCc1cccc(C(=O)NCC(F)(F)CO)c1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide?
The InChIKey is UBORKYOAXOELRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-18-6-9-3-2-4-10(5-9)11(17)15-7-12(13,14)8-16/h2-5,16H,6-8H2,1H3,(H,15,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide has a molecular weight of 275.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 104858070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).