N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine

C10H11BrFNO2S — CID 107633424

IUPACN-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C10H11BrFNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyHUKQKZLIIMKMTL-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.19
Rot. Bonds2

About N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine

N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 107633424) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
PubChem CID107633424
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC NameN-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C10H11BrFNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyHUKQKZLIIMKMTL-UHFFFAOYSA-N
XLogP2.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
2-bromo-N-cyclobutyl-5-fluoroaniline
CID 107633201
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704
N-(2-bromo-5-fluorophenyl)piperidin-4-amine
CID 107632991
tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107240873
N-(2-bromo-5-fluorophenyl)oxolan-3-amine
CID 107633205
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
CID 81292372
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine (CID 107633424) is N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(Nc2cc(F)ccc2Br)C1.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is HUKQKZLIIMKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2.
What are the key properties of N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine?
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 308.17 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 107633424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).