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

C10H18F6N2O2+2 — CID 7084548

IUPAC(2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol
SMILESO[C@@H](C[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H16F6N2O2/c11-9(12,13)7(19)5-17-1-2-18(4-3-17)6-8(20)10(14,15)16/h7-8,19-20H,1-6H2/p+2/t7-,8-/m0/s1
InChIKeyRKHWNUJKWCLCQP-YUMQZZPRSA-P
MW312.25 g/mol
LogP-2.38
Rot. Bonds4

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

(2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7084548) has the molecular formula C10H18F6N2O2+2 and a molecular weight of 312.25 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID7084548
Molecular FormulaC10H18F6N2O2+2
Molecular Weight312.25 g/mol
Exact Mass312.13
IUPAC Name(2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol
SMILESO[C@@H](C[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H16F6N2O2/c11-9(12,13)7(19)5-17-1-2-18(4-3-17)6-8(20)10(14,15)16/h7-8,19-20H,1-6H2/p+2/t7-,8-/m0/s1
InChIKeyRKHWNUJKWCLCQP-YUMQZZPRSA-P
XLogP-2.38
TPSA49.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-2.38
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-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol (CID 7084548) is (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol is O[C@@H](C[NH+]1CC[NH+](C[C@H](O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is RKHWNUJKWCLCQP-YUMQZZPRSA-P. The full InChI is InChI=1S/C10H16F6N2O2/c11-9(12,13)7(19)5-17-1-2-18(4-3-17)6-8(20)10(14,15)16/h7-8,19-20H,1-6H2/p+2/t7-,8-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 312.25 g/mol, XLogP of -2.38, 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-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7084548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).