5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol

C12H6BrF6NOS — CID 54436868

IUPAC5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol
SMILESNc1sc(C(F)(F)F)c(O)c1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H6BrF6NOS/c13-6-2-1-4(3-5(6)11(14,15)16)7-8(21)9(12(17,18)19)22-10(7)20/h1-3,21H,20H2
InChIKeyWLIPRWJFSTZVDX-UHFFFAOYSA-N
MW406.15 g/mol
LogP5.50
Rot. Bonds1

About 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol

5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol (PubChem CID 54436868) has the molecular formula C12H6BrF6NOS and a molecular weight of 406.15 g/mol. Its IUPAC name is 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol.

Molecular Properties

Compound Name5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol
PubChem CID54436868
Molecular FormulaC12H6BrF6NOS
Molecular Weight406.15 g/mol
Exact Mass404.93
IUPAC Name5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol
SMILESNc1sc(C(F)(F)F)c(O)c1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H6BrF6NOS/c13-6-2-1-4(3-5(6)11(14,15)16)7-8(21)9(12(17,18)19)22-10(7)20/h1-3,21H,20H2
InChIKeyWLIPRWJFSTZVDX-UHFFFAOYSA-N
XLogP5.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.15
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol?
The IUPAC name of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol (CID 54436868) is 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol.
What is the SMILES notation for 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol?
The canonical SMILES for 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol is Nc1sc(C(F)(F)F)c(O)c1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol?
The InChIKey is WLIPRWJFSTZVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF6NOS/c13-6-2-1-4(3-5(6)11(14,15)16)7-8(21)9(12(17,18)19)22-10(7)20/h1-3,21H,20H2.
What are the key properties of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol?
5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol has a molecular weight of 406.15 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)thiophen-3-ol is sourced from PubChem (CID 54436868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).