3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C11H7BrF9N3O2 — CID 53472279

IUPAC3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)c(Br)nc1C(=O)NCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF9N3O2/c12-6-3(9(13,14)15)1-4(22)5(24-6)7(25)23-2-8(26,10(16,17)18)11(19,20)21/h1,26H,2,22H2,(H,23,25)
InChIKeyCJMBGYUOORNPLR-UHFFFAOYSA-N
MW464.08 g/mol
LogP3.03
Rot. Bonds3

About 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 53472279) has the molecular formula C11H7BrF9N3O2 and a molecular weight of 464.08 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID53472279
Molecular FormulaC11H7BrF9N3O2
Molecular Weight464.08 g/mol
Exact Mass462.96
IUPAC Name3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)c(Br)nc1C(=O)NCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF9N3O2/c12-6-3(9(13,14)15)1-4(22)5(24-6)7(25)23-2-8(26,10(16,17)18)11(19,20)21/h1,26H,2,22H2,(H,23,25)
InChIKeyCJMBGYUOORNPLR-UHFFFAOYSA-N
XLogP3.03
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.08
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 53472279) is 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide is Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CJMBGYUOORNPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF9N3O2/c12-6-3(9(13,14)15)1-4(22)5(24-6)7(25)23-2-8(26,10(16,17)18)11(19,20)21/h1,26H,2,22H2,(H,23,25).
What are the key properties of 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 464.08 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 53472279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).