(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride

C16H24ClF3N2O3 — CID 171173831

IUPAC(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CCCO)N1CCNCC1.Cl
InChIInChI=1S/C16H23F3N2O3.ClH/c1-23-15-5-4-12(24-16(17,18)19)11-13(15)14(3-2-10-22)21-8-6-20-7-9-21;/h4-5,11,14,20,22H,2-3,6-10H2,1H3;1H/t14-;/m1./s1
InChIKeyURFGRXUUSYOHBJ-PFEQFJNWSA-N
MW384.83 g/mol
LogP2.73
Rot. Bonds7

About (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171173831) has the molecular formula C16H24ClF3N2O3 and a molecular weight of 384.83 g/mol. Its IUPAC name is (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171173831
Molecular FormulaC16H24ClF3N2O3
Molecular Weight384.83 g/mol
Exact Mass384.14
IUPAC Name(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CCCO)N1CCNCC1.Cl
InChIInChI=1S/C16H23F3N2O3.ClH/c1-23-15-5-4-12(24-16(17,18)19)11-13(15)14(3-2-10-22)21-8-6-20-7-9-21;/h4-5,11,14,20,22H,2-3,6-10H2,1H3;1H/t14-;/m1./s1
InChIKeyURFGRXUUSYOHBJ-PFEQFJNWSA-N
XLogP2.73
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174559
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
(4R)-4-piperazin-1-yl-4-[4-(trifluoromethoxy)phenyl]butan-1-ol;hydrochloride
CID 171173829
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171173831) is (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride is COc1ccc(OC(F)(F)F)cc1[C@@H](CCCO)N1CCNCC1.Cl.
What is the InChIKey of (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is URFGRXUUSYOHBJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H23F3N2O3.ClH/c1-23-15-5-4-12(24-16(17,18)19)11-13(15)14(3-2-10-22)21-8-6-20-7-9-21;/h4-5,11,14,20,22H,2-3,6-10H2,1H3;1H/t14-;/m1./s1.
What are the key properties of (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 384.83 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171173831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).