3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C15H21F3N2O2 — CID 171167936

IUPAC3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cccc(O)c1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2O2/c1-22-13-4-2-3-12(21)14(13)11(5-6-15(16,17)18)20-9-7-19-8-10-20/h2-4,11,19,21H,5-10H2,1H3/t11-/m0/s1
InChIKeyWXDNPJWGWANLQI-NSHDSACASA-N
MW318.34 g/mol
LogP2.69
Rot. Bonds5

About 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171167936) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171167936
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cccc(O)c1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2O2/c1-22-13-4-2-3-12(21)14(13)11(5-6-15(16,17)18)20-9-7-19-8-10-20/h2-4,11,19,21H,5-10H2,1H3/t11-/m0/s1
InChIKeyWXDNPJWGWANLQI-NSHDSACASA-N
XLogP2.69
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.69
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

1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189484
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171284147
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
CID 171284148

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171167936) is 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is COc1cccc(O)c1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is WXDNPJWGWANLQI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-22-13-4-2-3-12(21)14(13)11(5-6-15(16,17)18)20-9-7-19-8-10-20/h2-4,11,19,21H,5-10H2,1H3/t11-/m0/s1.
What are the key properties of 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 318.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171167936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).