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

C15H20F4N2O2 — CID 171167387

IUPAC1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
SMILESCOc1cc(F)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C15H20F4N2O2/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyAJJCTDQHGDDUHP-LBPRGKRZSA-N
MW336.33 g/mol
LogP2.74
Rot. Bonds5

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

1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine (PubChem CID 171167387) has the molecular formula C15H20F4N2O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
PubChem CID171167387
Molecular FormulaC15H20F4N2O2
Molecular Weight336.33 g/mol
Exact Mass336.15
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
SMILESCOc1cc(F)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C15H20F4N2O2/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyAJJCTDQHGDDUHP-LBPRGKRZSA-N
XLogP2.74
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
(2R)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 171174768
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295369
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171295391
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine (CID 171167387) is 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine is COc1cc(F)c([C@H](CC(F)(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine?
The InChIKey is AJJCTDQHGDDUHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F4N2O2/c1-22-13-7-10(11(16)8-14(13)23-2)12(9-15(17,18)19)21-5-3-20-4-6-21/h7-8,12,20H,3-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine has a molecular weight of 336.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine is sourced from PubChem (CID 171167387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).