N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine

C11H12BrFN2O4S — CID 66109875

IUPACN-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12BrFN2O4S/c12-8-5-11(15(16)17)10(6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2
InChIKeyWMPPVKJDANGFIJ-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.49
Rot. Bonds3

About N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine

N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine (PubChem CID 66109875) has the molecular formula C11H12BrFN2O4S and a molecular weight of 367.20 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
PubChem CID66109875
Molecular FormulaC11H12BrFN2O4S
Molecular Weight367.20 g/mol
Exact Mass365.97
IUPAC NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12BrFN2O4S/c12-8-5-11(15(16)17)10(6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2
InChIKeyWMPPVKJDANGFIJ-UHFFFAOYSA-N
XLogP2.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66100233
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine (CID 66109875) is N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine is O=[N+]([O-])c1cc(Br)c(F)cc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine?
The InChIKey is WMPPVKJDANGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4S/c12-8-5-11(15(16)17)10(6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2.
What are the key properties of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine?
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine has a molecular weight of 367.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 66109875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).