N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine

C12H13BrF3NO2S — CID 115511498

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-7-8(12(14,15)16)1-2-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyUAUIRZISWRJZND-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.46
Rot. Bonds2

About N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine

N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine (PubChem CID 115511498) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
PubChem CID115511498
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-7-8(12(14,15)16)1-2-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyUAUIRZISWRJZND-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 63037005
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
CID 81264155
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 115511804
2-[2-bromo-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 115511652
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)quinolin-4-amine
CID 134699646
2-bromo-N-(2-cyclopentyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511700
4-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107303820
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511701

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine (CID 115511498) is N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The InChIKey is UAUIRZISWRJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-10-7-8(12(14,15)16)1-2-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine has a molecular weight of 372.21 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 115511498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).