(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

C11H20F6N2O2+2 — CID 2328948

IUPAC(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@H](O)COC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H18F6N2O2/c1-18-2-4-19(5-3-18)6-8(20)7-21-9(10(12,13)14)11(15,16)17/h8-9,20H,2-7H2,1H3/p+2/t8-/m0/s1
InChIKeyFYRLPVJMQKCSTL-QMMMGPOBSA-P
MW326.28 g/mol
LogP-1.73
Rot. Bonds5

About (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 2328948) has the molecular formula C11H20F6N2O2+2 and a molecular weight of 326.28 g/mol. Its IUPAC name is (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID2328948
Molecular FormulaC11H20F6N2O2+2
Molecular Weight326.28 g/mol
Exact Mass326.14
IUPAC Name(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@H](O)COC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H18F6N2O2/c1-18-2-4-19(5-3-18)6-8(20)7-21-9(10(12,13)14)11(15,16)17/h8-9,20H,2-7H2,1H3/p+2/t8-/m0/s1
InChIKeyFYRLPVJMQKCSTL-QMMMGPOBSA-P
XLogP-1.73
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 2328948) is (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is C[NH+]1CC[NH+](C[C@H](O)COC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is FYRLPVJMQKCSTL-QMMMGPOBSA-P. The full InChI is InChI=1S/C11H18F6N2O2/c1-18-2-4-19(5-3-18)6-8(20)7-21-9(10(12,13)14)11(15,16)17/h8-9,20H,2-7H2,1H3/p+2/t8-/m0/s1.
What are the key properties of (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 326.28 g/mol, XLogP of -1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 2328948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).