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

C12H13BrF3N3O3 — CID 118387237

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC1CCCO1
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)
InChIKeyKETQCSRVLIVIEE-UHFFFAOYSA-N
MW384.15 g/mol
LogP2.71
Rot. Bonds3

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

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate (PubChem CID 118387237) 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-(oxolan-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate
PubChem CID118387237
Molecular FormulaC12H13BrF3N3O3
Molecular Weight384.15 g/mol
Exact Mass383.01
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate
SMILESNc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC1CCCO1
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)
InChIKeyKETQCSRVLIVIEE-UHFFFAOYSA-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'}

Analyze [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
4-amino-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81236449
[(2R)-oxolan-2-yl]methyl N-[[(2S)-oxolan-2-yl]methyl]carbamate
CID 100762559
2-methyl-N-(oxolan-2-ylmethyl)-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109365945
5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinoline-2-carboxamide
CID 171830299
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
N-(oxolan-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 4080455
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 110849464
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 108507658
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate (CID 118387237) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate is Nc1cc(C(F)(F)F)c(Br)nc1OC(=O)NCC1CCCO1.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate?
The InChIKey is KETQCSRVLIVIEE-UHFFFAOYSA-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).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 118387237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).