(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

C15H24ClFN2O2 — CID 171174249

IUPAC(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](CCCO)N2CCNCC2)cc1F.Cl
InChIInChI=1S/C15H23FN2O2.ClH/c1-20-15-5-4-12(11-13(15)16)14(3-2-10-19)18-8-6-17-7-9-18;/h4-5,11,14,17,19H,2-3,6-10H2,1H3;1H/t14-;/m0./s1
InChIKeyTUNQGPOQMCGDGT-UQKRIMTDSA-N
MW318.82 g/mol
LogP1.97
Rot. Bonds6

About (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171174249) has the molecular formula C15H24ClFN2O2 and a molecular weight of 318.82 g/mol. Its IUPAC name is (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171174249
Molecular FormulaC15H24ClFN2O2
Molecular Weight318.82 g/mol
Exact Mass318.15
IUPAC Name(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](CCCO)N2CCNCC2)cc1F.Cl
InChIInChI=1S/C15H23FN2O2.ClH/c1-20-15-5-4-12(11-13(15)16)14(3-2-10-19)18-8-6-17-7-9-18;/h4-5,11,14,17,19H,2-3,6-10H2,1H3;1H/t14-;/m0./s1
InChIKeyTUNQGPOQMCGDGT-UQKRIMTDSA-N
XLogP1.97
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(1R)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 171168840
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171174249) is (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is COc1ccc([C@H](CCCO)N2CCNCC2)cc1F.Cl.
What is the InChIKey of (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is TUNQGPOQMCGDGT-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H23FN2O2.ClH/c1-20-15-5-4-12(11-13(15)16)14(3-2-10-19)18-8-6-17-7-9-18;/h4-5,11,14,17,19H,2-3,6-10H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 318.82 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171174249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).