[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine

C12H23F3N2O — CID 107160602

IUPAC[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-11(9-16)3-6-17(7-4-11)5-2-8-18-10-12(13,14)15/h2-10,16H2,1H3
InChIKeyYPXLVQLWWUSTGH-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.02
Rot. Bonds6

About [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine

[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine (PubChem CID 107160602) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine
PubChem CID107160602
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-11(9-16)3-6-17(7-4-11)5-2-8-18-10-12(13,14)15/h2-10,16H2,1H3
InChIKeyYPXLVQLWWUSTGH-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.02
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 [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine?
The IUPAC name of [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine (CID 107160602) is [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine?
The canonical SMILES for [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine is CC1(CN)CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine?
The InChIKey is YPXLVQLWWUSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-11(9-16)3-6-17(7-4-11)5-2-8-18-10-12(13,14)15/h2-10,16H2,1H3.
What are the key properties of [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine?
[4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine has a molecular weight of 268.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 107160602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).