4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide

C12H13BrFNO3S — CID 60731815

IUPAC4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyIFJUCNYBBNSEOI-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.75
Rot. Bonds3

About 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide (PubChem CID 60731815) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
PubChem CID60731815
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyIFJUCNYBBNSEOI-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
4-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 51093597
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60507504
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
CID 62235486
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 47080623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide (CID 60731815) is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide is O=C(NCC1CCS(=O)(=O)C1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide?
The InChIKey is IFJUCNYBBNSEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c13-9-1-2-10(11(14)5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide?
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide has a molecular weight of 350.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 60731815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).