3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide

C12H10BrFN2OS — CID 106547570

IUPAC3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
SMILESN#CC1(NC(=O)c2cccc(Br)c2F)CCSC1
InChIInChI=1S/C12H10BrFN2OS/c13-9-3-1-2-8(10(9)14)11(17)16-12(6-15)4-5-18-7-12/h1-3H,4-5,7H2,(H,16,17)
InChIKeyQJBNEKJLTJDUTK-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.72
Rot. Bonds2

About 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide

3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide (PubChem CID 106547570) has the molecular formula C12H10BrFN2OS and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
PubChem CID106547570
Molecular FormulaC12H10BrFN2OS
Molecular Weight329.19 g/mol
Exact Mass327.97
IUPAC Name3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
SMILESN#CC1(NC(=O)c2cccc(Br)c2F)CCSC1
InChIInChI=1S/C12H10BrFN2OS/c13-9-3-1-2-8(10(9)14)11(17)16-12(6-15)4-5-18-7-12/h1-3H,4-5,7H2,(H,16,17)
InChIKeyQJBNEKJLTJDUTK-UHFFFAOYSA-N
XLogP2.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
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CID 106547595
3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
CID 107951120
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide (CID 106547570) is 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide is N#CC1(NC(=O)c2cccc(Br)c2F)CCSC1.
What is the InChIKey of 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide?
The InChIKey is QJBNEKJLTJDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2OS/c13-9-3-1-2-8(10(9)14)11(17)16-12(6-15)4-5-18-7-12/h1-3H,4-5,7H2,(H,16,17).
What are the key properties of 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide?
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide has a molecular weight of 329.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 106547570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).