5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol

C21H13BrF3NOS — CID 57162012

IUPAC5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol
SMILESNc1sc(-c2cccc3ccccc23)c(O)c1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C21H13BrF3NOS/c22-16-9-8-12(10-15(16)21(23,24)25)17-18(27)19(28-20(17)26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,27H,26H2
InChIKeyHWQBRJOLMPOJPK-UHFFFAOYSA-N
MW464.31 g/mol
LogP7.30
Rot. Bonds2

About 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol

5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol (PubChem CID 57162012) has the molecular formula C21H13BrF3NOS and a molecular weight of 464.31 g/mol. Its IUPAC name is 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol.

Molecular Properties

Compound Name5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol
PubChem CID57162012
Molecular FormulaC21H13BrF3NOS
Molecular Weight464.31 g/mol
Exact Mass462.99
IUPAC Name5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol
SMILESNc1sc(-c2cccc3ccccc23)c(O)c1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C21H13BrF3NOS/c22-16-9-8-12(10-15(16)21(23,24)25)17-18(27)19(28-20(17)26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,27H,26H2
InChIKeyHWQBRJOLMPOJPK-UHFFFAOYSA-N
XLogP7.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 57.30
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-naphthalen-1-ylthiophen-3-ol?
The IUPAC name of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol (CID 57162012) is 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol.
What is the SMILES notation for 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol?
The canonical SMILES for 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol is Nc1sc(-c2cccc3ccccc23)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-naphthalen-1-ylthiophen-3-ol?
The InChIKey is HWQBRJOLMPOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NOS/c22-16-9-8-12(10-15(16)21(23,24)25)17-18(27)19(28-20(17)26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,27H,26H2.
What are the key properties of 5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol?
5-amino-4-[4-bromo-3-(trifluoromethyl)phenyl]-2-naphthalen-1-ylthiophen-3-ol has a molecular weight of 464.31 g/mol, XLogP of 7.30, 2 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-naphthalen-1-ylthiophen-3-ol is sourced from PubChem (CID 57162012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).