(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol

C7H9F6NO2 — CID 87344915

IUPAC(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c8-6(9,10)5(7(11,12)13)16-4-2-14-1-3(4)15/h3-5,14-15H,1-2H2/t3-,4-/m0/s1
InChIKeyJYMGKVIVRXELQI-IMJSIDKUSA-N
MW253.14 g/mol
LogP0.83
Rot. Bonds2

About (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol

(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol (PubChem CID 87344915) has the molecular formula C7H9F6NO2 and a molecular weight of 253.14 g/mol. Its IUPAC name is (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol
PubChem CID87344915
Molecular FormulaC7H9F6NO2
Molecular Weight253.14 g/mol
Exact Mass253.05
IUPAC Name(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c8-6(9,10)5(7(11,12)13)16-4-2-14-1-3(4)15/h3-5,14-15H,1-2H2/t3-,4-/m0/s1
InChIKeyJYMGKVIVRXELQI-IMJSIDKUSA-N
XLogP0.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol (CID 87344915) is (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol?
The InChIKey is JYMGKVIVRXELQI-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H9F6NO2/c8-6(9,10)5(7(11,12)13)16-4-2-14-1-3(4)15/h3-5,14-15H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol?
(3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol has a molecular weight of 253.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-3-ol is sourced from PubChem (CID 87344915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).