1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride

C15H22Cl2F4N2O — CID 171302731

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1F.Cl.Cl
InChIInChI=1S/C15H20F4N2O.2ClH/c1-22-14-10-11(2-3-12(14)16)13(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyKTSHHCBOUIDNRT-GXKRWWSZSA-N
MW393.25 g/mol
LogP3.97
Rot. Bonds5

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

1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171302731) has the molecular formula C15H22Cl2F4N2O and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
PubChem CID171302731
Molecular FormulaC15H22Cl2F4N2O
Molecular Weight393.25 g/mol
Exact Mass392.10
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1F.Cl.Cl
InChIInChI=1S/C15H20F4N2O.2ClH/c1-22-14-10-11(2-3-12(14)16)13(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyKTSHHCBOUIDNRT-GXKRWWSZSA-N
XLogP3.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171179855
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
1-[(1R)-4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl)butyl]piperazine;hydrochloride
CID 171168427
1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171077
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride (CID 171302731) is 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride is COc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1F.Cl.Cl.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is KTSHHCBOUIDNRT-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20F4N2O.2ClH/c1-22-14-10-11(2-3-12(14)16)13(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4-9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 393.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).