N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C13H23F3N2O — CID 63740917

IUPACN-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCCOC2)C1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)10-18-4-3-11(8-18)6-17-7-12-2-1-5-19-9-12/h11-12,17H,1-10H2
InChIKeyCUCFMFXEMCLZGS-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds5

About N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 63740917) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID63740917
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC NameN-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCCOC2)C1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)10-18-4-3-11(8-18)6-17-7-12-2-1-5-19-9-12/h11-12,17H,1-10H2
InChIKeyCUCFMFXEMCLZGS-UHFFFAOYSA-N
XLogP1.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 63740917) is N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCC2CCCOC2)C1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is CUCFMFXEMCLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c14-13(15,16)10-18-4-3-11(8-18)6-17-7-12-2-1-5-19-9-12/h11-12,17H,1-10H2.
What are the key properties of N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 280.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 63740917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).