N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine

C12H22F3NO2 — CID 55151608

IUPACN-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine
SMILESCNCC1(CCCOCC(F)(F)F)CCCOC1
InChIInChI=1S/C12H22F3NO2/c1-16-8-11(4-2-6-17-9-11)5-3-7-18-10-12(13,14)15/h16H,2-10H2,1H3
InChIKeyWNLBYXIDLGNKMU-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.36
Rot. Bonds7

About N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine

N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine (PubChem CID 55151608) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine
PubChem CID55151608
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC NameN-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine
SMILESCNCC1(CCCOCC(F)(F)F)CCCOC1
InChIInChI=1S/C12H22F3NO2/c1-16-8-11(4-2-6-17-9-11)5-3-7-18-10-12(13,14)15/h16H,2-10H2,1H3
InChIKeyWNLBYXIDLGNKMU-UHFFFAOYSA-N
XLogP2.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.36
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-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine?
The IUPAC name of N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine (CID 55151608) is N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine is CNCC1(CCCOCC(F)(F)F)CCCOC1.
What is the InChIKey of N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine?
The InChIKey is WNLBYXIDLGNKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-16-8-11(4-2-6-17-9-11)5-3-7-18-10-12(13,14)15/h16H,2-10H2,1H3.
What are the key properties of N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine?
N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine has a molecular weight of 269.31 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxan-3-yl]methanamine is sourced from PubChem (CID 55151608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).