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

C12H23F3N2O — CID 106318659

IUPACN-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine
SMILESCNCC1(C)CCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-11(8-16-2)4-6-17(9-11)5-3-7-18-10-12(13,14)15/h16H,3-10H2,1-2H3
InChIKeyZBPXCKCPDPQURY-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds7

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

N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine (PubChem CID 106318659) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine
PubChem CID106318659
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC NameN-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine
SMILESCNCC1(C)CCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-11(8-16-2)4-6-17(9-11)5-3-7-18-10-12(13,14)15/h16H,3-10H2,1-2H3
InChIKeyZBPXCKCPDPQURY-UHFFFAOYSA-N
XLogP1.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.89
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine (CID 106318659) is N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine is CNCC1(C)CCN(CCCOCC(F)(F)F)C1.
What is the InChIKey of N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine?
The InChIKey is ZBPXCKCPDPQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-11(8-16-2)4-6-17(9-11)5-3-7-18-10-12(13,14)15/h16H,3-10H2,1-2H3.
What are the key properties of N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine?
N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine has a molecular weight of 268.32 g/mol, XLogP of 1.89, 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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 106318659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).