1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride

C17H28ClFN2O — CID 171163196

IUPAC1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C17H27FN2O.ClH/c1-4-5-13(2)17(20-10-8-19-9-11-20)15-7-6-14(21-3)12-16(15)18;/h6-7,12-13,17,19H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1
InChIKeyAIOJRXFBJCBNPU-LPQWCSLBSA-N
MW330.88 g/mol
LogP3.64
Rot. Bonds6

About 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride

1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride (PubChem CID 171163196) has the molecular formula C17H28ClFN2O and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
PubChem CID171163196
Molecular FormulaC17H28ClFN2O
Molecular Weight330.88 g/mol
Exact Mass330.19
IUPAC Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C17H27FN2O.ClH/c1-4-5-13(2)17(20-10-8-19-9-11-20)15-7-6-14(21-3)12-16(15)18;/h6-7,12-13,17,19H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1
InChIKeyAIOJRXFBJCBNPU-LPQWCSLBSA-N
XLogP3.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
1-[(1R)-2-methyl-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171171899
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637
1-[(1R)-2,2-difluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171280176
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
1-[(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168949
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1R)-1-(2-fluoro-5-methoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308046
(4S)-4-(2-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174205
1-[(1R)-2-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine;hydrochloride
CID 171169865
1-[(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpentyl]piperazine
CID 171163935

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride (CID 171163196) is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride is CCCC(C)[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride?
The InChIKey is AIOJRXFBJCBNPU-LPQWCSLBSA-N. The full InChI is InChI=1S/C17H27FN2O.ClH/c1-4-5-13(2)17(20-10-8-19-9-11-20)15-7-6-14(21-3)12-16(15)18;/h6-7,12-13,17,19H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride?
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride is sourced from PubChem (CID 171163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).