1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine

C15H18F6N2O — CID 171167327

IUPAC1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N1CCNCC1
InChIInChI=1S/C15H18F6N2O/c1-9(23-5-3-22-4-6-23)13-11(15(19,20)21)7-10(14(16,17)18)8-12(13)24-2/h7-9,22H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyDMYUEHZEBDQPTI-VIFPVBQESA-N
MW356.31 g/mol
LogP3.70
Rot. Bonds3

About 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine

1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 171167327) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID171167327
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N1CCNCC1
InChIInChI=1S/C15H18F6N2O/c1-9(23-5-3-22-4-6-23)13-11(15(19,20)21)7-10(14(16,17)18)8-12(13)24-2/h7-9,22H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyDMYUEHZEBDQPTI-VIFPVBQESA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174782
1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171177852
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(1R)-1-(2,6-dimethoxy-4-methylphenyl)ethyl]piperazine
CID 171296555
1-[(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165775
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
1-[1-(2-methoxy-4,6-dimethylphenyl)ethyl]piperazine
CID 82498846
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine (CID 171167327) is 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is DMYUEHZEBDQPTI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-9(23-5-3-22-4-6-23)13-11(15(19,20)21)7-10(14(16,17)18)8-12(13)24-2/h7-9,22H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine?
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 356.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 171167327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).