1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C18H17BrF4N2O — CID 171277243

IUPAC1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1Br
InChIInChI=1S/C18H17BrF4N2O/c19-16-14(2-1-3-15(16)20)17(25-10-8-24-9-11-25)12-4-6-13(7-5-12)26-18(21,22)23/h1-7,17,24H,8-11H2/t17-/m0/s1
InChIKeyJQTPKNLIIFQQHO-KRWDZBQOSA-N
MW433.24 g/mol
LogP4.48
Rot. Bonds4

About 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171277243) has the molecular formula C18H17BrF4N2O and a molecular weight of 433.24 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171277243
Molecular FormulaC18H17BrF4N2O
Molecular Weight433.24 g/mol
Exact Mass432.05
IUPAC Name1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1Br
InChIInChI=1S/C18H17BrF4N2O/c19-16-14(2-1-3-15(16)20)17(25-10-8-24-9-11-25)12-4-6-13(7-5-12)26-18(21,22)23/h1-7,17,24H,8-11H2/t17-/m0/s1
InChIKeyJQTPKNLIIFQQHO-KRWDZBQOSA-N
XLogP4.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171276388
1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171274068

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171277243) is 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Fc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1Br.
What is the InChIKey of 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is JQTPKNLIIFQQHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17BrF4N2O/c19-16-14(2-1-3-15(16)20)17(25-10-8-24-9-11-25)12-4-6-13(7-5-12)26-18(21,22)23/h1-7,17,24H,8-11H2/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 433.24 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171277243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).