1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C19H17ClF6N2O — CID 171283521

IUPAC1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2ccc(C(F)(F)F)c(Cl)c2)N2CCNCC2)cc1
InChIInChI=1S/C19H17ClF6N2O/c20-16-11-13(3-6-15(16)18(21,22)23)17(28-9-7-27-8-10-28)12-1-4-14(5-2-12)29-19(24,25)26/h1-6,11,17,27H,7-10H2/t17-/m0/s1
InChIKeyUHOZXLRBOPMYOE-KRWDZBQOSA-N
MW438.80 g/mol
LogP5.25
Rot. Bonds4

About 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171283521) has the molecular formula C19H17ClF6N2O and a molecular weight of 438.80 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171283521
Molecular FormulaC19H17ClF6N2O
Molecular Weight438.80 g/mol
Exact Mass438.09
IUPAC Name1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2ccc(C(F)(F)F)c(Cl)c2)N2CCNCC2)cc1
InChIInChI=1S/C19H17ClF6N2O/c20-16-11-13(3-6-15(16)18(21,22)23)17(28-9-7-27-8-10-28)12-1-4-14(5-2-12)29-19(24,25)26/h1-6,11,17,27H,7-10H2/t17-/m0/s1
InChIKeyUHOZXLRBOPMYOE-KRWDZBQOSA-N
XLogP5.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292601
1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292369
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(R)-[4-fluoro-2-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292497
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-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171291474
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171283521) is 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@@H](c2ccc(C(F)(F)F)c(Cl)c2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is UHOZXLRBOPMYOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClF6N2O/c20-16-11-13(3-6-15(16)18(21,22)23)17(28-9-7-27-8-10-28)12-1-4-14(5-2-12)29-19(24,25)26/h1-6,11,17,27H,7-10H2/t17-/m0/s1.
What are the key properties of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 438.80 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171283521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).