N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C13H21F3N2O — CID 62064240

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCC=CO2)C1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)10-18-5-4-11(9-18)7-17-8-12-3-1-2-6-19-12/h2,6,11-12,17H,1,3-5,7-10H2
InChIKeyMJNSIOJLLNBKAU-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.15
Rot. Bonds5

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 62064240) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID62064240
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCC=CO2)C1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)10-18-5-4-11(9-18)7-17-8-12-3-1-2-6-19-12/h2,6,11-12,17H,1,3-5,7-10H2
InChIKeyMJNSIOJLLNBKAU-UHFFFAOYSA-N
XLogP2.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 62064240) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCC2CCC=CO2)C1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is MJNSIOJLLNBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c14-13(15,16)10-18-5-4-11(9-18)7-17-8-12-3-1-2-6-19-12/h2,6,11-12,17H,1,3-5,7-10H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 278.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62064240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).