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

C11H7BrF9N3O3 — CID 118387195

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF9N3O3/c12-5-3(9(13,14)15)1-4(22)6(24-5)27-7(25)23-2-8(26,10(16,17)18)11(19,20)21/h1,26H,2,22H2,(H,23,25)
InChIKeyVOFHZTZGVAXCDB-UHFFFAOYSA-N
MW480.08 g/mol
LogP3.39
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate (PubChem CID 118387195) has the molecular formula C11H7BrF9N3O3 and a molecular weight of 480.08 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
PubChem CID118387195
Molecular FormulaC11H7BrF9N3O3
Molecular Weight480.08 g/mol
Exact Mass478.95
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF9N3O3/c12-5-3(9(13,14)15)1-4(22)6(24-5)27-7(25)23-2-8(26,10(16,17)18)11(19,20)21/h1,26H,2,22H2,(H,23,25)
InChIKeyVOFHZTZGVAXCDB-UHFFFAOYSA-N
XLogP3.39
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.08
LogP ≤ 53.39
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-(trifluoromethyl)propyl]carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate (CID 118387195) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate is Nc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC(O)(C(F)(F)F)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-(trifluoromethyl)propyl]carbamate?
The InChIKey is VOFHZTZGVAXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF9N3O3/c12-5-3(9(13,14)15)1-4(22)6(24-5)27-7(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-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamate has a molecular weight of 480.08 g/mol, XLogP of 3.39, 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-(trifluoromethyl)propyl]carbamate is sourced from PubChem (CID 118387195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).