N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine

C12H16BrF3N2O — CID 66276171

IUPACN-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OC(C)C(F)(F)F
InChIInChI=1S/C12H16BrF3N2O/c1-3-4-17-6-9-5-10(13)7-18-11(9)19-8(2)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyJJLLEVYOTZEVFL-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.67
Rot. Bonds6

About N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine

N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 66276171) has the molecular formula C12H16BrF3N2O and a molecular weight of 341.17 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID66276171
Molecular FormulaC12H16BrF3N2O
Molecular Weight341.17 g/mol
Exact Mass340.04
IUPAC NameN-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OC(C)C(F)(F)F
InChIInChI=1S/C12H16BrF3N2O/c1-3-4-17-6-9-5-10(13)7-18-11(9)19-8(2)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyJJLLEVYOTZEVFL-UHFFFAOYSA-N
XLogP3.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine 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

N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62291897
[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methanamine
CID 66274656
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 82005379
N-[[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66275529
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-1-amine
CID 83189460
N-[(5-bromo-2-cycloheptyloxy-3-pyridinyl)methyl]propan-1-amine
CID 63490204
5-bromo-3-chloro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 103583728
N-[[5-bromo-2-(2-ethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 63489696
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine
CID 64739927
N-[[5-bromo-2-(3-methoxyphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297990
5-bromo-N-methyl-N-propan-2-yl-3-(propylaminomethyl)pyridin-2-amine
CID 62285133
N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66275313

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine (CID 66276171) is N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(Br)cnc1OC(C)C(F)(F)F.
What is the InChIKey of N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is JJLLEVYOTZEVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O/c1-3-4-17-6-9-5-10(13)7-18-11(9)19-8(2)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 341.17 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 66276171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).