1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid

C9H16F4N2O3 — CID 70085402

IUPAC1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CF)CN1CCNCC1
InChIInChI=1S/C7H15FN2O.C2HF3O2/c8-5-7(11)6-10-3-1-9-2-4-10;3-2(4,5)1(6)7/h7,9,11H,1-6H2;(H,6,7)
InChIKeySGFTZLUCNPTAIN-UHFFFAOYSA-N
MW276.23 g/mol
LogP-0.14
Rot. Bonds3

About 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid

1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 70085402) has the molecular formula C9H16F4N2O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID70085402
Molecular FormulaC9H16F4N2O3
Molecular Weight276.23 g/mol
Exact Mass276.11
IUPAC Name1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CF)CN1CCNCC1
InChIInChI=1S/C7H15FN2O.C2HF3O2/c8-5-7(11)6-10-3-1-9-2-4-10;3-2(4,5)1(6)7/h7,9,11H,1-6H2;(H,6,7)
InChIKeySGFTZLUCNPTAIN-UHFFFAOYSA-N
XLogP-0.14
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluoro-n-butyl)piperazine trifluoroacetic acid
CID 69793632
1-[2-(2-Fluoroethoxy)ethyl]piperazine;2,2,2-trifluoroacetic acid
CID 87998446
2-Piperazin-1-ium-1-ylethanol;2,2,2-trifluoroacetate
CID 161296154
2-Piperazin-1-ylethanol;2,2,2-trifluoroacetic acid
CID 162541493
(2S)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6986837
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6986838
(2S)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6986840
(2R)-1,1,1-trifluoro-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6986841
(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
(2R)-1,1,1-trifluoro-3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 7084550
(2R)-1,1,1-trifluoro-3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 7084553
1,1,1-Trifluoro-3-[methyl(2-piperazin-1-ylethyl)amino]propan-2-ol
CID 63900693

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid (CID 70085402) is 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(CF)CN1CCNCC1.
What is the InChIKey of 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is SGFTZLUCNPTAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FN2O.C2HF3O2/c8-5-7(11)6-10-3-1-9-2-4-10;3-2(4,5)1(6)7/h7,9,11H,1-6H2;(H,6,7).
What are the key properties of 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid?
1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 276.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70085402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).