1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride

C16H17BrClF3N2O2 — CID 171176803

IUPAC1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Oc1cc(Br)cc([C@@H](c2ccco2)N2CCNCC2)c1
InChIInChI=1S/C16H16BrF3N2O2.ClH/c17-12-8-11(9-13(10-12)24-16(18,19)20)15(14-2-1-7-23-14)22-5-3-21-4-6-22;/h1-2,7-10,15,21H,3-6H2;1H/t15-;/m0./s1
InChIKeyJAZJYWIKZOYVSK-RSAXXLAASA-N
MW441.68 g/mol
LogP4.36
Rot. Bonds4

About 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride

1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171176803) has the molecular formula C16H17BrClF3N2O2 and a molecular weight of 441.68 g/mol. Its IUPAC name is 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
PubChem CID171176803
Molecular FormulaC16H17BrClF3N2O2
Molecular Weight441.68 g/mol
Exact Mass440.01
IUPAC Name1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Oc1cc(Br)cc([C@@H](c2ccco2)N2CCNCC2)c1
InChIInChI=1S/C16H16BrF3N2O2.ClH/c17-12-8-11(9-13(10-12)24-16(18,19)20)15(14-2-1-7-23-14)22-5-3-21-4-6-22;/h1-2,7-10,15,21H,3-6H2;1H/t15-;/m0./s1
InChIKeyJAZJYWIKZOYVSK-RSAXXLAASA-N
XLogP4.36
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176743
1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176921
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171137
1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171276830
1-[(R)-furan-2-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180697
1-[(R)-furan-2-yl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180282
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
1-[(S)-(3-bromo-4-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171175353
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(R)-(3-bromo-4-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171178743
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171177928

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride (CID 171176803) is 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride is Cl.FC(F)(F)Oc1cc(Br)cc([C@@H](c2ccco2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is JAZJYWIKZOYVSK-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16BrF3N2O2.ClH/c17-12-8-11(9-13(10-12)24-16(18,19)20)15(14-2-1-7-23-14)22-5-3-21-4-6-22;/h1-2,7-10,15,21H,3-6H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 441.68 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171176803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).