1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid

C22H21F9N2O3 — CID 46829283

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N2O.C2HF3O2/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28;3-2(4,5)1(6)7/h1-8,27,29H,9-13H2;(H,6,7)
InChIKeyMXSMNOCKOXLJKU-UHFFFAOYSA-N
MW532.40 g/mol
LogP4.70
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid

1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 46829283) has the molecular formula C22H21F9N2O3 and a molecular weight of 532.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID46829283
Molecular FormulaC22H21F9N2O3
Molecular Weight532.40 g/mol
Exact Mass532.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N2O.C2HF3O2/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28;3-2(4,5)1(6)7/h1-8,27,29H,9-13H2;(H,6,7)
InChIKeyMXSMNOCKOXLJKU-UHFFFAOYSA-N
XLogP4.70
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 46937204
2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46891657
1-[(4-pyrrol-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 71771164
2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46943289
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 53239823
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215764
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167801496
1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
CID 173118557
2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71471240
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 51035448

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 46829283) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is MXSMNOCKOXLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O.C2HF3O2/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28;3-2(4,5)1(6)7/h1-8,27,29H,9-13H2;(H,6,7).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid?
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 532.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46829283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).