(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C17H23F3N2O — CID 11301893

IUPAC(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)16-4-2-1-3-13(16)12-22(15-5-8-21-11-15)14-6-9-23-10-7-14/h1-4,14-15,21H,5-12H2/t15-/m0/s1
InChIKeyNUAORYLXEWKQRZ-HNNXBMFYSA-N
MW328.38 g/mol
LogP3.05
Rot. Bonds4

About (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 11301893) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID11301893
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)16-4-2-1-3-13(16)12-22(15-5-8-21-11-15)14-6-9-23-10-7-14/h1-4,14-15,21H,5-12H2/t15-/m0/s1
InChIKeyNUAORYLXEWKQRZ-HNNXBMFYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 11301893) is (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is NUAORYLXEWKQRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c18-17(19,20)16-4-2-1-3-13(16)12-22(15-5-8-21-11-15)14-6-9-23-10-7-14/h1-4,14-15,21H,5-12H2/t15-/m0/s1.
What are the key properties of (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 328.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 11301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).