N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine

C12H17F3N2O — CID 82792518

IUPACN-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine
SMILESCNCc1cnc(C)cc1OCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-9-6-11(10(7-16-2)8-17-9)18-5-3-4-12(13,14)15/h6,8,16H,3-5,7H2,1-2H3
InChIKeyAERKDWOQVQXQFD-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.83
Rot. Bonds6

About N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine

N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine (PubChem CID 82792518) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine
PubChem CID82792518
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine
SMILESCNCc1cnc(C)cc1OCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-9-6-11(10(7-16-2)8-17-9)18-5-3-4-12(13,14)15/h6,8,16H,3-5,7H2,1-2H3
InChIKeyAERKDWOQVQXQFD-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine (CID 82792518) is N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine is CNCc1cnc(C)cc1OCCCC(F)(F)F.
What is the InChIKey of N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine?
The InChIKey is AERKDWOQVQXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-9-6-11(10(7-16-2)8-17-9)18-5-3-4-12(13,14)15/h6,8,16H,3-5,7H2,1-2H3.
What are the key properties of N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine?
N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine has a molecular weight of 262.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine is sourced from PubChem (CID 82792518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).