1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine

C16H22F4N2O2 — CID 171172693

IUPAC1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
SMILESCOc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C16H22F4N2O2/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22/h9-10,13,21H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyKZHMQISLMVGHOZ-CYBMUJFWSA-N
MW350.36 g/mol
LogP3.13
Rot. Bonds6

About 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine

1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine (PubChem CID 171172693) has the molecular formula C16H22F4N2O2 and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
PubChem CID171172693
Molecular FormulaC16H22F4N2O2
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
SMILESCOc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C16H22F4N2O2/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22/h9-10,13,21H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyKZHMQISLMVGHOZ-CYBMUJFWSA-N
XLogP3.13
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
CID 171167387
(2R)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 171174768
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295369
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171295391
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine (CID 171172693) is 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine is COc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine?
The InChIKey is KZHMQISLMVGHOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F4N2O2/c1-23-14-9-11(12(17)10-15(14)24-2)13(3-4-16(18,19)20)22-7-5-21-6-8-22/h9-10,13,21H,3-8H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine?
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine has a molecular weight of 350.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine is sourced from PubChem (CID 171172693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).