1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine

C18H16F6N2O — CID 171277534

IUPAC1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
SMILESFc1cc(F)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1
InChIInChI=1S/C18H16F6N2O/c19-12-9-14(20)16(15(21)10-12)17(26-7-5-25-6-8-26)11-1-3-13(4-2-11)27-18(22,23)24/h1-4,9-10,17,25H,5-8H2/t17-/m0/s1
InChIKeyVWDWFFYOVHMODS-KRWDZBQOSA-N
MW390.33 g/mol
LogP4.00
Rot. Bonds4

About 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine

1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine (PubChem CID 171277534) has the molecular formula C18H16F6N2O and a molecular weight of 390.33 g/mol. Its IUPAC name is 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
PubChem CID171277534
Molecular FormulaC18H16F6N2O
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Name1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
SMILESFc1cc(F)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1
InChIInChI=1S/C18H16F6N2O/c19-12-9-14(20)16(15(21)10-12)17(26-7-5-25-6-8-26)11-1-3-13(4-2-11)27-18(22,23)24/h1-4,9-10,17,25H,5-8H2/t17-/m0/s1
InChIKeyVWDWFFYOVHMODS-KRWDZBQOSA-N
XLogP4.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
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
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171274068
1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171276830
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
1-[(R)-[4-fluoro-2-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292497

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine (CID 171277534) is 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine is Fc1cc(F)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1.
What is the InChIKey of 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine?
The InChIKey is VWDWFFYOVHMODS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16F6N2O/c19-12-9-14(20)16(15(21)10-12)17(26-7-5-25-6-8-26)11-1-3-13(4-2-11)27-18(22,23)24/h1-4,9-10,17,25H,5-8H2/t17-/m0/s1.
What are the key properties of 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine?
1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine has a molecular weight of 390.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine is sourced from PubChem (CID 171277534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).