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

C11H14BrF3N2O — CID 62291897

IUPACN-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OCC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O/c1-2-3-16-5-8-4-9(12)6-17-10(8)18-7-11(13,14)15/h4,6,16H,2-3,5,7H2,1H3
InChIKeyALQSOWRLLXTUQH-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.28
Rot. Bonds6

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

N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 62291897) has the molecular formula C11H14BrF3N2O and a molecular weight of 327.14 g/mol. Its IUPAC name is N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID62291897
Molecular FormulaC11H14BrF3N2O
Molecular Weight327.14 g/mol
Exact Mass326.02
IUPAC NameN-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OCC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O/c1-2-3-16-5-8-4-9(12)6-17-10(8)18-7-11(13,14)15/h4,6,16H,2-3,5,7H2,1H3
InChIKeyALQSOWRLLXTUQH-UHFFFAOYSA-N
XLogP3.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 82005379
N-[[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66276171
N-[(5-bromo-2-cycloheptyloxy-3-pyridinyl)methyl]propan-1-amine
CID 63490204
N-[[5-bromo-2-(2-ethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 63489696
N-[[5-bromo-2-(3-methoxyphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297990
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine
CID 64739927
1-(5-bromo-2-propoxy-3-pyridinyl)-N-methylmethanamine
CID 62291153
N-[(5-bromo-2-ethoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62291381
5-bromo-N,N-dipropyl-3-(propylaminomethyl)pyridin-2-amine
CID 62285283
N-[[5-bromo-2-(2-cyclopropylethoxy)-3-pyridinyl]methyl]ethanamine
CID 106205348
5-bromo-N-methyl-N-propan-2-yl-3-(propylaminomethyl)pyridin-2-amine
CID 62285133
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine (CID 62291897) is N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(Br)cnc1OCC(F)(F)F.
What is the InChIKey of N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is ALQSOWRLLXTUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O/c1-2-3-16-5-8-4-9(12)6-17-10(8)18-7-11(13,14)15/h4,6,16H,2-3,5,7H2,1H3.
What are the key properties of N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-bromo-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 327.14 g/mol, XLogP of 3.28, 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-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62291897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).