1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C16H27Cl2FN2O — CID 171275028

IUPAC1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1F.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-16(2,3)15(19-9-7-18-8-10-19)12-5-6-14(20-4)13(17)11-12;;/h5-6,11,15,18H,7-10H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyWFBXZWUUKJCAAB-QCUBGVIVSA-N
MW353.31 g/mol
LogP3.67
Rot. Bonds3

About 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171275028) has the molecular formula C16H27Cl2FN2O and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171275028
Molecular FormulaC16H27Cl2FN2O
Molecular Weight353.31 g/mol
Exact Mass352.15
IUPAC Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1F.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-16(2,3)15(19-9-7-18-8-10-19)12-5-6-14(20-4)13(17)11-12;;/h5-6,11,15,18H,7-10H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyWFBXZWUUKJCAAB-QCUBGVIVSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171275028) is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is COc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1F.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is WFBXZWUUKJCAAB-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H25FN2O.2ClH/c1-16(2,3)15(19-9-7-18-8-10-19)12-5-6-14(20-4)13(17)11-12;;/h5-6,11,15,18H,7-10H2,1-4H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 353.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).