5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide

C12H14F2N2OS — CID 80583719

IUPAC5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCC2CCCS2)c(F)cc1F
InChIInChI=1S/C12H14F2N2OS/c13-9-5-10(14)11(15)4-8(9)12(17)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6,15H2,(H,16,17)
InChIKeyOAHWEYWSXOPSPO-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.17
Rot. Bonds3

About 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide

5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80583719) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80583719
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCC2CCCS2)c(F)cc1F
InChIInChI=1S/C12H14F2N2OS/c13-9-5-10(14)11(15)4-8(9)12(17)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6,15H2,(H,16,17)
InChIKeyOAHWEYWSXOPSPO-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
5-amino-N-(2-cyclopentylethyl)-2,4-difluorobenzamide
CID 61102915
5-amino-2-(dimethylamino)-N-(thiolan-2-ylmethyl)benzamide
CID 80583509
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
2,4-dihydroxy-N-(thiolan-2-ylmethyl)benzamide
CID 103750362
2-hydrazinyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586168
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
5-amino-N-cyclopentyl-2,4-difluorobenzamide
CID 61091643
2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
3,5-difluoro-4-(methylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612937
2-bromo-N-(thiolan-2-ylmethyl)furan-3-carboxamide
CID 106854161

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide (CID 80583719) is 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide is Nc1cc(C(=O)NCC2CCCS2)c(F)cc1F.
What is the InChIKey of 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is OAHWEYWSXOPSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-9-5-10(14)11(15)4-8(9)12(17)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6,15H2,(H,16,17).
What are the key properties of 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide?
5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 272.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80583719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).