1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine

C16H23F3N2O3 — CID 171163041

IUPAC1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
SMILESCOc1cc(OC)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C16H23F3N2O3/c1-22-13-9-15(24-3)14(23-2)8-11(13)12(10-16(17,18)19)21-6-4-20-5-7-21/h8-9,12,20H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyQVGSFYQSDBGKNX-LBPRGKRZSA-N
MW348.37 g/mol
LogP2.61
Rot. Bonds6

About 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine

1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine (PubChem CID 171163041) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
PubChem CID171163041
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
SMILESCOc1cc(OC)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C16H23F3N2O3/c1-22-13-9-15(24-3)14(23-2)8-11(13)12(10-16(17,18)19)21-6-4-20-5-7-21/h8-9,12,20H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyQVGSFYQSDBGKNX-LBPRGKRZSA-N
XLogP2.61
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
CID 171167387
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 171189008
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1R)-1-(2,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171307378
1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine (CID 171163041) is 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine is COc1cc(OC)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine?
The InChIKey is QVGSFYQSDBGKNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-22-13-9-15(24-3)14(23-2)8-11(13)12(10-16(17,18)19)21-6-4-20-5-7-21/h8-9,12,20H,4-7,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine has a molecular weight of 348.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine is sourced from PubChem (CID 171163041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).