N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine

C12H13BrClF2NO3S — CID 63911658

IUPACN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C12H13BrClF2NO3S/c13-9-4-7(14)5-10(11(9)20-12(15)16)17-8-2-1-3-21(18,19)6-8/h4-5,8,12,17H,1-3,6H2
InChIKeyXFJDTUMKJWVLCI-UHFFFAOYSA-N
MW404.66 g/mol
LogP3.69
Rot. Bonds4

About N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine (PubChem CID 63911658) has the molecular formula C12H13BrClF2NO3S and a molecular weight of 404.66 g/mol. Its IUPAC name is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine
PubChem CID63911658
Molecular FormulaC12H13BrClF2NO3S
Molecular Weight404.66 g/mol
Exact Mass402.95
IUPAC NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C12H13BrClF2NO3S/c13-9-4-7(14)5-10(11(9)20-12(15)16)17-8-2-1-3-21(18,19)6-8/h4-5,8,12,17H,1-3,6H2
InChIKeyXFJDTUMKJWVLCI-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
CID 43691044
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline
CID 43691052
3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline
CID 64501696
N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
CID 63909309
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline
CID 64761216
N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
CID 43689268
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 43690709

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine (CID 63911658) is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1.
What is the InChIKey of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine?
The InChIKey is XFJDTUMKJWVLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF2NO3S/c13-9-4-7(14)5-10(11(9)20-12(15)16)17-8-2-1-3-21(18,19)6-8/h4-5,8,12,17H,1-3,6H2.
What are the key properties of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine?
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine has a molecular weight of 404.66 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63911658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).