[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate

C12H13BrF3N3O3 — CID 118387220

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate
SMILESCC(C)C(=O)CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H13BrF3N3O3/c1-5(2)8(20)4-18-11(21)22-10-7(17)3-6(9(13)19-10)12(14,15)16/h3,5H,4,17H2,1-2H3,(H,18,21)
InChIKeyRSOJNGZNBOUTPB-UHFFFAOYSA-N
MW384.15 g/mol
LogP2.76
Rot. Bonds4

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate (PubChem CID 118387220) has the molecular formula C12H13BrF3N3O3 and a molecular weight of 384.15 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate
PubChem CID118387220
Molecular FormulaC12H13BrF3N3O3
Molecular Weight384.15 g/mol
Exact Mass383.01
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate
SMILESCC(C)C(=O)CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H13BrF3N3O3/c1-5(2)8(20)4-18-11(21)22-10-7(17)3-6(9(13)19-10)12(14,15)16/h3,5H,4,17H2,1-2H3,(H,18,21)
InChIKeyRSOJNGZNBOUTPB-UHFFFAOYSA-N
XLogP2.76
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-methyl-2-oxobutyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate (CID 118387220) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate is CC(C)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-(3-methyl-2-oxobutyl)carbamate?
The InChIKey is RSOJNGZNBOUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3O3/c1-5(2)8(20)4-18-11(21)22-10-7(17)3-6(9(13)19-10)12(14,15)16/h3,5H,4,17H2,1-2H3,(H,18,21).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(3-methyl-2-oxobutyl)carbamate has a molecular weight of 384.15 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 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-methyl-2-oxobutyl)carbamate is sourced from PubChem (CID 118387220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).