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

C11H21F3N2O — CID 102784936

IUPAC[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine
SMILESCC1CCN(CCCOCC(F)(F)F)C1CN
InChIInChI=1S/C11H21F3N2O/c1-9-3-5-16(10(9)7-15)4-2-6-17-8-11(12,13)14/h9-10H,2-8,15H2,1H3
InChIKeyADZZJIVBPPGQQT-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.62
Rot. Bonds6

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

[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine (PubChem CID 102784936) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine
PubChem CID102784936
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine
SMILESCC1CCN(CCCOCC(F)(F)F)C1CN
InChIInChI=1S/C11H21F3N2O/c1-9-3-5-16(10(9)7-15)4-2-6-17-8-11(12,13)14/h9-10H,2-8,15H2,1H3
InChIKeyADZZJIVBPPGQQT-UHFFFAOYSA-N
XLogP1.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.62
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 [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine (CID 102784936) is [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine is CC1CCN(CCCOCC(F)(F)F)C1CN.
What is the InChIKey of [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine?
The InChIKey is ADZZJIVBPPGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-9-3-5-16(10(9)7-15)4-2-6-17-8-11(12,13)14/h9-10H,2-8,15H2,1H3.
What are the key properties of [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine?
[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine has a molecular weight of 254.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 102784936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).