2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide

C12H13F2NO2S — CID 111597077

IUPAC2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSC1)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2S/c13-8-2-1-3-9(14)10(8)11(16)15-6-12(17)4-5-18-7-12/h1-3,17H,4-7H2,(H,15,16)
InChIKeyJRZNREAFCDZCRP-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.56
Rot. Bonds3

About 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide

2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide (PubChem CID 111597077) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
PubChem CID111597077
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSC1)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2S/c13-8-2-1-3-9(14)10(8)11(16)15-6-12(17)4-5-18-7-12/h1-3,17H,4-7H2,(H,15,16)
InChIKeyJRZNREAFCDZCRP-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97079912
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618967
2-fluoro-6-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 104919925
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
2-(2-chloro-6-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484750

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide (CID 111597077) is 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide is O=C(NCC1(O)CCSC1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide?
The InChIKey is JRZNREAFCDZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-8-2-1-3-9(14)10(8)11(16)15-6-12(17)4-5-18-7-12/h1-3,17H,4-7H2,(H,15,16).
What are the key properties of 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide?
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide has a molecular weight of 273.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 111597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).