6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine

C11H12BrF6N3O — CID 151921483

IUPAC6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOC(C)(CNc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C11H12BrF6N3O/c1-9(22-2,11(16,17)18)4-20-8-6(19)3-5(7(12)21-8)10(13,14)15/h3H,4,19H2,1-2H3,(H,20,21)
InChIKeySWVVKKCOLFMCFL-UHFFFAOYSA-N
MW396.13 g/mol
LogP3.82
Rot. Bonds4

About 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine

6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 151921483) has the molecular formula C11H12BrF6N3O and a molecular weight of 396.13 g/mol. Its IUPAC name is 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID151921483
Molecular FormulaC11H12BrF6N3O
Molecular Weight396.13 g/mol
Exact Mass395.01
IUPAC Name6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOC(C)(CNc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C11H12BrF6N3O/c1-9(22-2,11(16,17)18)4-20-8-6(19)3-5(7(12)21-8)10(13,14)15/h3H,4,19H2,1-2H3,(H,20,21)
InChIKeySWVVKKCOLFMCFL-UHFFFAOYSA-N
XLogP3.82
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.13
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine (CID 151921483) is 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine is COC(C)(CNc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F.
What is the InChIKey of 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is SWVVKKCOLFMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF6N3O/c1-9(22-2,11(16,17)18)4-20-8-6(19)3-5(7(12)21-8)10(13,14)15/h3H,4,19H2,1-2H3,(H,20,21).
What are the key properties of 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 396.13 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 151921483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).