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

C17H19ClF4N2O2 — CID 171176921

IUPAC1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)C(F)(F)Oc1ccc([C@@H](c2ccco2)N2CCNCC2)cc1
InChIInChI=1S/C17H18F4N2O2.ClH/c18-16(19)17(20,21)25-13-5-3-12(4-6-13)15(14-2-1-11-24-14)23-9-7-22-8-10-23;/h1-6,11,15-16,22H,7-10H2;1H/t15-;/m0./s1
InChIKeyLQEDGGOUAFIFEL-RSAXXLAASA-N
MW394.80 g/mol
LogP3.93
Rot. Bonds6

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

1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171176921) has the molecular formula C17H19ClF4N2O2 and a molecular weight of 394.80 g/mol. Its IUPAC name is 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
PubChem CID171176921
Molecular FormulaC17H19ClF4N2O2
Molecular Weight394.80 g/mol
Exact Mass394.11
IUPAC Name1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)C(F)(F)Oc1ccc([C@@H](c2ccco2)N2CCNCC2)cc1
InChIInChI=1S/C17H18F4N2O2.ClH/c18-16(19)17(20,21)25-13-5-3-12(4-6-13)15(14-2-1-11-24-14)23-9-7-22-8-10-23;/h1-6,11,15-16,22H,7-10H2;1H/t15-;/m0./s1
InChIKeyLQEDGGOUAFIFEL-RSAXXLAASA-N
XLogP3.93
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176803
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171177928
1-[(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171182597
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763713
1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279665
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171185
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279645
1-[(R)-cyclopentyl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292277
1-[(R)-furan-2-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180697
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride (CID 171176921) is 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride is Cl.FC(F)C(F)(F)Oc1ccc([C@@H](c2ccco2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is LQEDGGOUAFIFEL-RSAXXLAASA-N. The full InChI is InChI=1S/C17H18F4N2O2.ClH/c18-16(19)17(20,21)25-13-5-3-12(4-6-13)15(14-2-1-11-24-14)23-9-7-22-8-10-23;/h1-6,11,15-16,22H,7-10H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 394.80 g/mol, XLogP of 3.93, 6 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-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).