1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol

C16H20F12N2O2 — CID 101490684

IUPAC1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol
SMILESOC(CN1CCC[C@@H]1[C@H]1CCCN1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F12N2O2/c17-13(18,19)11(31,14(20,21)22)7-29-5-1-3-9(29)10-4-2-6-30(10)8-12(32,15(23,24)25)16(26,27)28/h9-10,31-32H,1-8H2/t9-,10-/m1/s1
InChIKeyMAZZLSJAFNDBHJ-NXEZZACHSA-N
MW500.32 g/mol
LogP3.63
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol (PubChem CID 101490684) has the molecular formula C16H20F12N2O2 and a molecular weight of 500.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol
PubChem CID101490684
Molecular FormulaC16H20F12N2O2
Molecular Weight500.32 g/mol
Exact Mass500.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol
SMILESOC(CN1CCC[C@@H]1[C@H]1CCCN1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F12N2O2/c17-13(18,19)11(31,14(20,21)22)7-29-5-1-3-9(29)10-4-2-6-30(10)8-12(32,15(23,24)25)16(26,27)28/h9-10,31-32H,1-8H2/t9-,10-/m1/s1
InChIKeyMAZZLSJAFNDBHJ-NXEZZACHSA-N
XLogP3.63
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol (CID 101490684) is 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol is OC(CN1CCC[C@@H]1[C@H]1CCCN1CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol?
The InChIKey is MAZZLSJAFNDBHJ-NXEZZACHSA-N. The full InChI is InChI=1S/C16H20F12N2O2/c17-13(18,19)11(31,14(20,21)22)7-29-5-1-3-9(29)10-4-2-6-30(10)8-12(32,15(23,24)25)16(26,27)28/h9-10,31-32H,1-8H2/t9-,10-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol has a molecular weight of 500.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[(2R)-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]propan-2-ol is sourced from PubChem (CID 101490684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).