N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine

C12H17F3N2O — CID 114056754

IUPACN-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine
SMILESCNC(C)c1cccnc1OCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-9(16-2)10-5-3-7-17-11(10)18-8-4-6-12(13,14)15/h3,5,7,9,16H,4,6,8H2,1-2H3
InChIKeyLEHNLIROGCMUEQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.08
Rot. Bonds6

About N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine

N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine (PubChem CID 114056754) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine
PubChem CID114056754
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine
SMILESCNC(C)c1cccnc1OCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-9(16-2)10-5-3-7-17-11(10)18-8-4-6-12(13,14)15/h3,5,7,9,16H,4,6,8H2,1-2H3
InChIKeyLEHNLIROGCMUEQ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine?
The IUPAC name of N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine (CID 114056754) is N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine.
What is the SMILES notation for N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine?
The canonical SMILES for N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine is CNC(C)c1cccnc1OCCCC(F)(F)F.
What is the InChIKey of N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine?
The InChIKey is LEHNLIROGCMUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-9(16-2)10-5-3-7-17-11(10)18-8-4-6-12(13,14)15/h3,5,7,9,16H,4,6,8H2,1-2H3.
What are the key properties of N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine?
N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine has a molecular weight of 262.27 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine is sourced from PubChem (CID 114056754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).