3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

C12H20F6N2O2 — CID 86807143

IUPAC3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC1CN(CC(O)C(F)(F)F)CC(C)N1CC(O)C(F)(F)F
InChIInChI=1S/C12H20F6N2O2/c1-7-3-19(5-9(21)11(13,14)15)4-8(2)20(7)6-10(22)12(16,17)18/h7-10,21-22H,3-6H2,1-2H3
InChIKeyYNALHFYPTNBIKU-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.23
Rot. Bonds4

About 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 86807143) has the molecular formula C12H20F6N2O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID86807143
Molecular FormulaC12H20F6N2O2
Molecular Weight338.29 g/mol
Exact Mass338.14
IUPAC Name3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC1CN(CC(O)C(F)(F)F)CC(C)N1CC(O)C(F)(F)F
InChIInChI=1S/C12H20F6N2O2/c1-7-3-19(5-9(21)11(13,14)15)4-8(2)20(7)6-10(22)12(16,17)18/h7-10,21-22H,3-6H2,1-2H3
InChIKeyYNALHFYPTNBIKU-UHFFFAOYSA-N
XLogP1.23
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 86807143) is 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is CC1CN(CC(O)C(F)(F)F)CC(C)N1CC(O)C(F)(F)F.
What is the InChIKey of 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YNALHFYPTNBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6N2O2/c1-7-3-19(5-9(21)11(13,14)15)4-8(2)20(7)6-10(22)12(16,17)18/h7-10,21-22H,3-6H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 338.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 86807143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).