4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol

C7H5BrF3NOS — CID 131138005

IUPAC4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
SMILESNc1c(Br)cc(S)cc1OC(F)(F)F
InChIInChI=1S/C7H5BrF3NOS/c8-4-1-3(14)2-5(6(4)12)13-7(9,10)11/h1-2,14H,12H2
InChIKeyYAAFACDIQUAJEJ-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.22
Rot. Bonds1

About 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol

4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol (PubChem CID 131138005) has the molecular formula C7H5BrF3NOS and a molecular weight of 288.09 g/mol. Its IUPAC name is 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
PubChem CID131138005
Molecular FormulaC7H5BrF3NOS
Molecular Weight288.09 g/mol
Exact Mass286.92
IUPAC Name4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
SMILESNc1c(Br)cc(S)cc1OC(F)(F)F
InChIInChI=1S/C7H5BrF3NOS/c8-4-1-3(14)2-5(6(4)12)13-7(9,10)11/h1-2,14H,12H2
InChIKeyYAAFACDIQUAJEJ-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
2-(aminomethyl)-4-bromo-6-(trifluoromethoxy)aniline
CID 131397948
4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 119014137
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
4-bromo-3-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 131495803
2,4-dibromo-6-(trifluoromethoxy)pyridin-3-amine
CID 130093565
2-bromo-4-fluoro-5-(trifluoromethoxy)aniline
CID 98041876

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol (CID 131138005) is 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol is Nc1c(Br)cc(S)cc1OC(F)(F)F.
What is the InChIKey of 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol?
The InChIKey is YAAFACDIQUAJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NOS/c8-4-1-3(14)2-5(6(4)12)13-7(9,10)11/h1-2,14H,12H2.
What are the key properties of 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol?
4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol has a molecular weight of 288.09 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 131138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).