2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H23Cl2F3N2O2 — CID 171303539

IUPAC2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-22-14-10-11(2-3-13(14)21)12(4-5-15(16,17)18)20-8-6-19-7-9-20;;/h2-3,10,12,19,21H,4-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyWKLDVBZLYVHVFZ-CURYUGHLSA-N
MW391.26 g/mol
LogP3.53
Rot. Bonds5

About 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171303539) has the molecular formula C15H23Cl2F3N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171303539
Molecular FormulaC15H23Cl2F3N2O2
Molecular Weight391.26 g/mol
Exact Mass390.11
IUPAC Name2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-22-14-10-11(2-3-13(14)21)12(4-5-15(16,17)18)20-8-6-19-7-9-20;;/h2-3,10,12,19,21H,4-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyWKLDVBZLYVHVFZ-CURYUGHLSA-N
XLogP3.53
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171163905
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171303539) is 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O.Cl.Cl.
What is the InChIKey of 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is WKLDVBZLYVHVFZ-CURYUGHLSA-N. The full InChI is InChI=1S/C15H21F3N2O2.2ClH/c1-22-14-10-11(2-3-13(14)21)12(4-5-15(16,17)18)20-8-6-19-7-9-20;;/h2-3,10,12,19,21H,4-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 391.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171303539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).