2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide

C12H12F2N2O3S — CID 107295614

IUPAC2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3S/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17)
InChIKeyOGRHEVRDXJAASW-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.36
Rot. Bonds4

About 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide

2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107295614) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107295614
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3S/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17)
InChIKeyOGRHEVRDXJAASW-UHFFFAOYSA-N
XLogP2.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298197
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
2,3-difluoro-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107295633
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide (CID 107295614) is 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is OGRHEVRDXJAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17).
What are the key properties of 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 302.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107295614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).