1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride

C19H23Cl2F3N2O — CID 171293730

IUPAC1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C19H21F3N2O.2ClH/c20-19(21,22)18(24-12-10-23-11-13-24)16-6-8-17(9-7-16)25-14-15-4-2-1-3-5-15;;/h1-9,18,23H,10-14H2;2*1H/t18-;;/m0../s1
InChIKeyYAIDCSDYPKLRBT-NTEVMMBTSA-N
MW423.31 g/mol
LogP4.62
Rot. Bonds5

About 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171293730) has the molecular formula C19H23Cl2F3N2O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171293730
Molecular FormulaC19H23Cl2F3N2O
Molecular Weight423.31 g/mol
Exact Mass422.11
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C19H21F3N2O.2ClH/c20-19(21,22)18(24-12-10-23-11-13-24)16-6-8-17(9-7-16)25-14-15-4-2-1-3-5-15;;/h1-9,18,23H,10-14H2;2*1H/t18-;;/m0../s1
InChIKeyYAIDCSDYPKLRBT-NTEVMMBTSA-N
XLogP4.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171177481
(3R)-2,2-dimethyl-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190739
1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
CID 171176906
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
1-[(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281131
1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride (CID 171293730) is 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is YAIDCSDYPKLRBT-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H21F3N2O.2ClH/c20-19(21,22)18(24-12-10-23-11-13-24)16-6-8-17(9-7-16)25-14-15-4-2-1-3-5-15;;/h1-9,18,23H,10-14H2;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 423.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171293730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).