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

C11H13BrF3N3O3 — CID 118387219

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate
SMILESCC(C)(O)CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H13BrF3N3O3/c1-10(2,20)4-17-9(19)21-8-6(16)3-5(7(12)18-8)11(13,14)15/h3,20H,4,16H2,1-2H3,(H,17,19)
InChIKeyXPLKOOMYYIWVRC-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.30
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate (PubChem CID 118387219) has the molecular formula C11H13BrF3N3O3 and a molecular weight of 372.14 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate
PubChem CID118387219
Molecular FormulaC11H13BrF3N3O3
Molecular Weight372.14 g/mol
Exact Mass371.01
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate
SMILESCC(C)(O)CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H13BrF3N3O3/c1-10(2,20)4-17-9(19)21-8-6(16)3-5(7(12)18-8)11(13,14)15/h3,20H,4,16H2,1-2H3,(H,17,19)
InChIKeyXPLKOOMYYIWVRC-UHFFFAOYSA-N
XLogP2.30
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.30
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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Related Compounds

US11440899, Example 14
CID 138562174
methyl N-[6-bromo-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 121278855
N-(2-(Trifluoromethoxy)-5-bromo-6-methoxy-3-pyridyl)carbamic acid methyl ester
CID 121278921
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 118387194
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
CID 118387195
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387196
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 118387198
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 118387200
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387211
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 118387214
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)carbamate
CID 118387215
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
CID 118387217

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate (CID 118387219) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate is CC(C)(O)CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate?
The InChIKey is XPLKOOMYYIWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O3/c1-10(2,20)4-17-9(19)21-8-6(16)3-5(7(12)18-8)11(13,14)15/h3,20H,4,16H2,1-2H3,(H,17,19).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate has a molecular weight of 372.14 g/mol, XLogP of 2.30, 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-(2-hydroxy-2-methylpropyl)carbamate is sourced from PubChem (CID 118387219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).