(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

C8H17F3N2O+2 — CID 6986841

IUPAC(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O/c1-12-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2-6H2,1H3/p+2/t7-/m1/s1
InChIKeyDFEMGKICMMLUIF-SSDOTTSWSA-P
MW214.23 g/mol
LogP-2.68
Rot. Bonds2

About (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 6986841) has the molecular formula C8H17F3N2O+2 and a molecular weight of 214.23 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID6986841
Molecular FormulaC8H17F3N2O+2
Molecular Weight214.23 g/mol
Exact Mass214.13
IUPAC Name(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O/c1-12-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2-6H2,1H3/p+2/t7-/m1/s1
InChIKeyDFEMGKICMMLUIF-SSDOTTSWSA-P
XLogP-2.68
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 6986841) is (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is C[NH+]1CC[NH+](C[C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is DFEMGKICMMLUIF-SSDOTTSWSA-P. The full InChI is InChI=1S/C8H15F3N2O/c1-12-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2-6H2,1H3/p+2/t7-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 214.23 g/mol, XLogP of -2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 6986841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).