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

C18H24F3NO2 — CID 126830560

IUPAC[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(22)12-23/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1
InChIKeyHWAFOOYFMKWCCV-NZEUDUFCSA-N
MW343.39 g/mol
LogP3.63
Rot. Bonds4

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

[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 126830560) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID126830560
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(22)12-23/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1
InChIKeyHWAFOOYFMKWCCV-NZEUDUFCSA-N
XLogP3.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.63
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-2-yl]methanol?
The IUPAC name of [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol (CID 126830560) is [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol is OCC1CCCN1C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is HWAFOOYFMKWCCV-NZEUDUFCSA-N. The full InChI is InChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(22)12-23/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1.
What are the key properties of [1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol?
[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 343.39 g/mol, XLogP of 3.63, 4 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-2-yl]methanol is sourced from PubChem (CID 126830560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).