3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine

C13H25F3N2O — CID 106675359

IUPAC3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine
SMILESCOC(C)(C)CCNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H25F3N2O/c1-12(2,19-3)5-6-17-8-11-4-7-18(9-11)10-13(14,15)16/h11,17H,4-10H2,1-3H3
InChIKeyBXDKZMSMYIHEIF-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.28
Rot. Bonds7

About 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine

3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine (PubChem CID 106675359) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine
PubChem CID106675359
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine
SMILESCOC(C)(C)CCNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H25F3N2O/c1-12(2,19-3)5-6-17-8-11-4-7-18(9-11)10-13(14,15)16/h11,17H,4-10H2,1-3H3
InChIKeyBXDKZMSMYIHEIF-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.28
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-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine (CID 106675359) is 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine is COC(C)(C)CCNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine?
The InChIKey is BXDKZMSMYIHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-12(2,19-3)5-6-17-8-11-4-7-18(9-11)10-13(14,15)16/h11,17H,4-10H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine?
3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine has a molecular weight of 282.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 106675359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).