2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride

C16H25Cl2F3N2O2 — CID 171299347

IUPAC2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCC(C)C[C@@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-11(2)10-13(21-8-6-20-7-9-21)12-4-3-5-14(15(12)22)23-16(17,18)19;;/h3-5,11,13,20,22H,6-10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyZUKIOCVCMYXVOV-GXKRWWSZSA-N
MW405.29 g/mol
LogP4.13
Rot. Bonds5

About 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride

2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride (PubChem CID 171299347) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
PubChem CID171299347
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCC(C)C[C@@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-11(2)10-13(21-8-6-20-7-9-21)12-4-3-5-14(15(12)22)23-16(17,18)19;;/h3-5,11,13,20,22H,6-10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyZUKIOCVCMYXVOV-GXKRWWSZSA-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-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride (CID 171299347) is 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride is CC(C)C[C@@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The InChIKey is ZUKIOCVCMYXVOV-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-11(2)10-13(21-8-6-20-7-9-21)12-4-3-5-14(15(12)22)23-16(17,18)19;;/h3-5,11,13,20,22H,6-10H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(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-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride is sourced from PubChem (CID 171299347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).