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

C18H17BrF4N2O — CID 171275243

IUPAC1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1Br
InChIInChI=1S/C18H17BrF4N2O/c19-15-6-3-13(11-16(15)20)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23/h1-6,11,17,24H,7-10H2/t17-/m0/s1
InChIKeyRGYLPHJNYMUNHZ-KRWDZBQOSA-N
MW433.24 g/mol
LogP4.48
Rot. Bonds4

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

1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171275243) has the molecular formula C18H17BrF4N2O and a molecular weight of 433.24 g/mol. Its IUPAC name is 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171275243
Molecular FormulaC18H17BrF4N2O
Molecular Weight433.24 g/mol
Exact Mass432.05
IUPAC Name1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1Br
InChIInChI=1S/C18H17BrF4N2O/c19-15-6-3-13(11-16(15)20)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23/h1-6,11,17,24H,7-10H2/t17-/m0/s1
InChIKeyRGYLPHJNYMUNHZ-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

1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171276830
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
CID 171277534
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275874
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171275243) is 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Fc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1Br.
What is the InChIKey of 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is RGYLPHJNYMUNHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17BrF4N2O/c19-15-6-3-13(11-16(15)20)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23/h1-6,11,17,24H,7-10H2/t17-/m0/s1.
What are the key properties of 1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(4-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)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171275243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).