4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

C17H25F3N2O2 — CID 171167421

IUPAC4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)Oc1ccc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C17H25F3N2O2/c1-16(2,3)24-12-4-5-15(23)13(10-12)14(11-17(18,19)20)22-8-6-21-7-9-22/h4-5,10,14,21,23H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyZJAIYRSHTSUFBK-AWEZNQCLSA-N
MW346.39 g/mol
LogP3.47
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171167421) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171167421
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)Oc1ccc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C17H25F3N2O2/c1-16(2,3)24-12-4-5-15(23)13(10-12)14(11-17(18,19)20)22-8-6-21-7-9-22/h4-5,10,14,21,23H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyZJAIYRSHTSUFBK-AWEZNQCLSA-N
XLogP3.47
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171177793
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
1-[(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]piperazine
CID 171167509
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171167300
4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
CID 171171355

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171167421) is 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is CC(C)(C)Oc1ccc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is ZJAIYRSHTSUFBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-16(2,3)24-12-4-5-15(23)13(10-12)14(11-17(18,19)20)22-8-6-21-7-9-22/h4-5,10,14,21,23H,6-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 346.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).