[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate

C11H10BrF6N3O3 — CID 118387215

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate
SMILESCC(O)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C11H10BrF6N3O3/c1-9(23,11(16,17)18)3-20-8(22)24-7-5(19)2-4(6(12)21-7)10(13,14)15/h2,23H,3,19H2,1H3,(H,20,22)
InChIKeyRGZNTBMUOGNGJE-UHFFFAOYSA-N
MW426.11 g/mol
LogP2.85
Rot. Bonds3

About [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate (PubChem CID 118387215) has the molecular formula C11H10BrF6N3O3 and a molecular weight of 426.11 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate
PubChem CID118387215
Molecular FormulaC11H10BrF6N3O3
Molecular Weight426.11 g/mol
Exact Mass424.98
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate
SMILESCC(O)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C11H10BrF6N3O3/c1-9(23,11(16,17)18)3-20-8(22)24-7-5(19)2-4(6(12)21-7)10(13,14)15/h2,23H,3,19H2,1H3,(H,20,22)
InChIKeyRGZNTBMUOGNGJE-UHFFFAOYSA-N
XLogP2.85
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.11
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate (CID 118387215) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate is CC(O)(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate?
The InChIKey is RGZNTBMUOGNGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6N3O3/c1-9(23,11(16,17)18)3-20-8(22)24-7-5(19)2-4(6(12)21-7)10(13,14)15/h2,23H,3,19H2,1H3,(H,20,22).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate has a molecular weight of 426.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate is sourced from PubChem (CID 118387215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).