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

C15H16ClF9N2O — CID 171177842

IUPAC1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C15H15F9N2O.ClH/c1-27-10-7-8(13(16,17)18)6-9(14(19,20)21)11(10)12(15(22,23)24)26-4-2-25-3-5-26;/h6-7,12,25H,2-5H2,1H3;1H/t12-;/m0./s1
InChIKeyJXOFKBPOOBOOOL-YDALLXLXSA-N
MW446.74 g/mol
LogP4.66
Rot. Bonds3

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

1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171177842) has the molecular formula C15H16ClF9N2O and a molecular weight of 446.74 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171177842
Molecular FormulaC15H16ClF9N2O
Molecular Weight446.74 g/mol
Exact Mass446.08
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C15H15F9N2O.ClH/c1-27-10-7-8(13(16,17)18)6-9(14(19,20)21)11(10)12(15(22,23)24)26-4-2-25-3-5-26;/h6-7,12,25H,2-5H2,1H3;1H/t12-;/m0./s1
InChIKeyJXOFKBPOOBOOOL-YDALLXLXSA-N
XLogP4.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171177852
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174782
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171177842) is 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is JXOFKBPOOBOOOL-YDALLXLXSA-N. The full InChI is InChI=1S/C15H15F9N2O.ClH/c1-27-10-7-8(13(16,17)18)6-9(14(19,20)21)11(10)12(15(22,23)24)26-4-2-25-3-5-26;/h6-7,12,25H,2-5H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 446.74 g/mol, XLogP of 4.66, 3 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-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171177842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).