2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide

C12H12F2N2O3S — CID 103852286

IUPAC2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCSC1
InChIInChI=1S/C12H12F2N2O3S/c1-15(7-4-5-20-6-7)12(17)10-8(13)2-3-9(11(10)14)16(18)19/h2-3,7H,4-6H2,1H3
InChIKeyIHUQSZKCKRPXJD-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.45
Rot. Bonds3

About 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide

2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide (PubChem CID 103852286) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
PubChem CID103852286
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCSC1
InChIInChI=1S/C12H12F2N2O3S/c1-15(7-4-5-20-6-7)12(17)10-8(13)2-3-9(11(10)14)16(18)19/h2-3,7H,4-6H2,1H3
InChIKeyIHUQSZKCKRPXJD-UHFFFAOYSA-N
XLogP2.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 79758984
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682849
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
2-amino-N-cyclohexyl-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122880
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
3-amino-4-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43437025
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 103428743
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 79759439

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide (CID 103852286) is 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide is CN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCSC1.
What is the InChIKey of 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The InChIKey is IHUQSZKCKRPXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-15(7-4-5-20-6-7)12(17)10-8(13)2-3-9(11(10)14)16(18)19/h2-3,7H,4-6H2,1H3.
What are the key properties of 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide has a molecular weight of 302.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103852286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).