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

C13H15BrF3N3O3 — CID 118387218

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)Oc2nc(Br)c(C(F)(F)F)cc2N)CCCO1
InChIInChI=1S/C13H15BrF3N3O3/c1-12(3-2-4-22-12)6-19-11(21)23-10-8(18)5-7(9(14)20-10)13(15,16)17/h5H,2-4,6,18H2,1H3,(H,19,21)
InChIKeyNKNLAMGNJAMYFH-UHFFFAOYSA-N
MW398.18 g/mol
LogP3.10
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate (PubChem CID 118387218) has the molecular formula C13H15BrF3N3O3 and a molecular weight of 398.18 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate
PubChem CID118387218
Molecular FormulaC13H15BrF3N3O3
Molecular Weight398.18 g/mol
Exact Mass397.02
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)Oc2nc(Br)c(C(F)(F)F)cc2N)CCCO1
InChIInChI=1S/C13H15BrF3N3O3/c1-12(3-2-4-22-12)6-19-11(21)23-10-8(18)5-7(9(14)20-10)13(15,16)17/h5H,2-4,6,18H2,1H3,(H,19,21)
InChIKeyNKNLAMGNJAMYFH-UHFFFAOYSA-N
XLogP3.10
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 53.10
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-[(2-methyloxolan-2-yl)methyl]carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate (CID 118387218) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate is CC1(CNC(=O)Oc2nc(Br)c(C(F)(F)F)cc2N)CCCO1.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate?
The InChIKey is NKNLAMGNJAMYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O3/c1-12(3-2-4-22-12)6-19-11(21)23-10-8(18)5-7(9(14)20-10)13(15,16)17/h5H,2-4,6,18H2,1H3,(H,19,21).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[(2-methyloxolan-2-yl)methyl]carbamate has a molecular weight of 398.18 g/mol, XLogP of 3.10, 3 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-[(2-methyloxolan-2-yl)methyl]carbamate is sourced from PubChem (CID 118387218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).