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

C12H13BrF3N3O3 — CID 118387214

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NC[C@H]1CCCO1
InChIInChI=1S/C12H13BrF3N3O3/c13-9-7(12(14,15)16)4-8(17)10(19-9)22-11(20)18-5-6-2-1-3-21-6/h4,6H,1-3,5,17H2,(H,18,20)/t6-/m1/s1
InChIKeyKETQCSRVLIVIEE-ZCFIWIBFSA-N
MW384.15 g/mol
LogP2.71
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate (PubChem CID 118387214) 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-[[(2R)-oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
PubChem CID118387214
Molecular FormulaC12H13BrF3N3O3
Molecular Weight384.15 g/mol
Exact Mass383.01
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NC[C@H]1CCCO1
InChIInChI=1S/C12H13BrF3N3O3/c13-9-7(12(14,15)16)4-8(17)10(19-9)22-11(20)18-5-6-2-1-3-21-6/h4,6H,1-3,5,17H2,(H,18,20)/t6-/m1/s1
InChIKeyKETQCSRVLIVIEE-ZCFIWIBFSA-N
XLogP2.71
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 52.71
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-[[(2R)-oxolan-2-yl]methyl]carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate (CID 118387214) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate is Nc1cc(C(F)(F)F)c(Br)nc1OC(=O)NC[C@H]1CCCO1.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The InChIKey is KETQCSRVLIVIEE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H13BrF3N3O3/c13-9-7(12(14,15)16)4-8(17)10(19-9)22-11(20)18-5-6-2-1-3-21-6/h4,6H,1-3,5,17H2,(H,18,20)/t6-/m1/s1.
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[[(2R)-oxolan-2-yl]methyl]carbamate has a molecular weight of 384.15 g/mol, XLogP of 2.71, 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-[[(2R)-oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 118387214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).