2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

C16H24ClF3N2O3 — CID 171168552

IUPAC2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(OC)c1O.Cl
InChIInChI=1S/C16H23F3N2O3.ClH/c1-23-13-9-11(10-14(24-2)15(13)22)12(3-4-16(17,18)19)21-7-5-20-6-8-21;/h9-10,12,20,22H,3-8H2,1-2H3;1H/t12-;/m1./s1
InChIKeyCSONHMKUUCIUQK-UTONKHPSSA-N
MW384.83 g/mol
LogP3.12
Rot. Bonds6

About 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171168552) has the molecular formula C16H24ClF3N2O3 and a molecular weight of 384.83 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171168552
Molecular FormulaC16H24ClF3N2O3
Molecular Weight384.83 g/mol
Exact Mass384.14
IUPAC Name2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(OC)c1O.Cl
InChIInChI=1S/C16H23F3N2O3.ClH/c1-23-13-9-11(10-14(24-2)15(13)22)12(3-4-16(17,18)19)21-7-5-20-6-8-21;/h9-10,12,20,22H,3-8H2,1-2H3;1H/t12-;/m1./s1
InChIKeyCSONHMKUUCIUQK-UTONKHPSSA-N
XLogP3.12
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride with MolForge

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Related Compounds

2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171168552) is 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is COc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(OC)c1O.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is CSONHMKUUCIUQK-UTONKHPSSA-N. The full InChI is InChI=1S/C16H23F3N2O3.ClH/c1-23-13-9-11(10-14(24-2)15(13)22)12(3-4-16(17,18)19)21-7-5-20-6-8-21;/h9-10,12,20,22H,3-8H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 384.83 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171168552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).