1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C17H20ClF3N2O2 — CID 171176785

IUPAC1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1ccc([C@@H](c2ccco2)N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H19F3N2O2.ClH/c1-23-12-4-5-13(14(11-12)17(18,19)20)16(15-3-2-10-24-15)22-8-6-21-7-9-22;/h2-5,10-11,16,21H,6-9H2,1H3;1H/t16-;/m0./s1
InChIKeyTXSYAYBKUWDXAS-NTISSMGPSA-N
MW376.81 g/mol
LogP3.72
Rot. Bonds4

About 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171176785) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171176785
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1ccc([C@@H](c2ccco2)N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H19F3N2O2.ClH/c1-23-12-4-5-13(14(11-12)17(18,19)20)16(15-3-2-10-24-15)22-8-6-21-7-9-22;/h2-5,10-11,16,21H,6-9H2,1H3;1H/t16-;/m0./s1
InChIKeyTXSYAYBKUWDXAS-NTISSMGPSA-N
XLogP3.72
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176421
1-[(R)-furan-2-yl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180282
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292085
1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176764
1-[(2,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3699847
1-[(1R)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171067
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(S)-(4-fluoro-2-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171176218
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171181410
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171176785) is 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is COc1ccc([C@@H](c2ccco2)N2CCNCC2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is TXSYAYBKUWDXAS-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19F3N2O2.ClH/c1-23-12-4-5-13(14(11-12)17(18,19)20)16(15-3-2-10-24-15)22-8-6-21-7-9-22;/h2-5,10-11,16,21H,6-9H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 376.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171176785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).