(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

C9H19F3N2O2+2 — CID 6986837

IUPAC(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)8(16)7-14-3-1-13(2-4-14)5-6-15/h8,15-16H,1-7H2/p+2/t8-/m0/s1
InChIKeyJATQJDGWIGCWAE-QMMMGPOBSA-P
MW244.26 g/mol
LogP-3.31
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 6986837) has the molecular formula C9H19F3N2O2+2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID6986837
Molecular FormulaC9H19F3N2O2+2
Molecular Weight244.26 g/mol
Exact Mass244.14
IUPAC Name(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)8(16)7-14-3-1-13(2-4-14)5-6-15/h8,15-16H,1-7H2/p+2/t8-/m0/s1
InChIKeyJATQJDGWIGCWAE-QMMMGPOBSA-P
XLogP-3.31
TPSA49.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 6986837) is (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is OCC[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is JATQJDGWIGCWAE-QMMMGPOBSA-P. The full InChI is InChI=1S/C9H17F3N2O2/c10-9(11,12)8(16)7-14-3-1-13(2-4-14)5-6-15/h8,15-16H,1-7H2/p+2/t8-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 244.26 g/mol, XLogP of -3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 6986837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).