2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride

C16H25Cl2F3N2O2 — CID 171293130

IUPAC2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19;;/h3-4,10-11,14,20,22H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXVUKFSDRBXEMBE-FMOMHUKBSA-N
MW405.29 g/mol
LogP4.13
Rot. Bonds5

About 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride

2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride (PubChem CID 171293130) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
PubChem CID171293130
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19;;/h3-4,10-11,14,20,22H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXVUKFSDRBXEMBE-FMOMHUKBSA-N
XLogP4.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.13
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-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171299347
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The IUPAC name of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride (CID 171293130) is 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride is CC(C)C[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The InChIKey is XVUKFSDRBXEMBE-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19;;/h3-4,10-11,14,20,22H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride has a molecular weight of 405.29 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride is sourced from PubChem (CID 171293130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).