2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol

C13H17F3N2O3 — CID 91781448

IUPAC2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol
SMILESOCCO[C@H]1CCOC[C@H]1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)11-2-1-3-12(18-11)17-9-8-20-6-4-10(9)21-7-5-19/h1-3,9-10,19H,4-8H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyPIRSKNZSNAGAIZ-ZJUUUORDSA-N
MW306.28 g/mol
LogP1.68
Rot. Bonds5

About 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol

2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol (PubChem CID 91781448) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol
PubChem CID91781448
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol
SMILESOCCO[C@H]1CCOC[C@H]1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)11-2-1-3-12(18-11)17-9-8-20-6-4-10(9)21-7-5-19/h1-3,9-10,19H,4-8H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyPIRSKNZSNAGAIZ-ZJUUUORDSA-N
XLogP1.68
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol?
The IUPAC name of 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol (CID 91781448) is 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol.
What is the SMILES notation for 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol?
The canonical SMILES for 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol is OCCO[C@H]1CCOC[C@H]1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol?
The InChIKey is PIRSKNZSNAGAIZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)11-2-1-3-12(18-11)17-9-8-20-6-4-10(9)21-7-5-19/h1-3,9-10,19H,4-8H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol?
2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol has a molecular weight of 306.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-4-yl]oxyethanol is sourced from PubChem (CID 91781448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).