1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol

C17H22F3NO2 — CID 129009173

IUPAC1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-5-3-12(4-6-14)16-13(2-1-9-23-16)10-21-8-7-15(22)11-21/h3-6,13,15-16,22H,1-2,7-11H2/t13-,15?,16-/m0/s1
InChIKeyCROYSOZLVVEZIN-VFDRBLODSA-N
MW329.36 g/mol
LogP3.24
Rot. Bonds3

About 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol

1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 129009173) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol
PubChem CID129009173
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-5-3-12(4-6-14)16-13(2-1-9-23-16)10-21-8-7-15(22)11-21/h3-6,13,15-16,22H,1-2,7-11H2/t13-,15?,16-/m0/s1
InChIKeyCROYSOZLVVEZIN-VFDRBLODSA-N
XLogP3.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol (CID 129009173) is 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol is OC1CCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is CROYSOZLVVEZIN-VFDRBLODSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)14-5-3-12(4-6-14)16-13(2-1-9-23-16)10-21-8-7-15(22)11-21/h3-6,13,15-16,22H,1-2,7-11H2/t13-,15?,16-/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol?
1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 329.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129009173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).