1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

C16H27Cl2FN2O — CID 171304391

IUPAC1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cccc(F)c1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-4-12(2)15(19-10-8-18-9-11-19)13-6-5-7-14(17)16(13)20-3;;/h5-7,12,15,18H,4,8-11H2,1-3H3;2*1H/t12?,15-;;/m1../s1
InChIKeyISOBNCYOHOJYSD-SWEFTRPJSA-N
MW353.31 g/mol
LogP3.67
Rot. Bonds5

About 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304391) has the molecular formula C16H27Cl2FN2O and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304391
Molecular FormulaC16H27Cl2FN2O
Molecular Weight353.31 g/mol
Exact Mass352.15
IUPAC Name1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cccc(F)c1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-4-12(2)15(19-10-8-18-9-11-19)13-6-5-7-14(17)16(13)20-3;;/h5-7,12,15,18H,4,8-11H2,1-3H3;2*1H/t12?,15-;;/m1../s1
InChIKeyISOBNCYOHOJYSD-SWEFTRPJSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-fluoro-2-methoxyphenyl)propyl]piperazine;dihydrochloride
CID 171287830
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171287847
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310774
(2R)-2-(3-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174278
1-[(1R)-2-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171304304
1-[(1R)-1-(2-fluoro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304461
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
1-[(1S)-2-cyclopropyl-1-(3-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171163509
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171304391) is 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1cccc(F)c1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is ISOBNCYOHOJYSD-SWEFTRPJSA-N. The full InChI is InChI=1S/C16H25FN2O.2ClH/c1-4-12(2)15(19-10-8-18-9-11-19)13-6-5-7-14(17)16(13)20-3;;/h5-7,12,15,18H,4,8-11H2,1-3H3;2*1H/t12?,15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 353.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).