1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C18H17ClF4N2O — CID 171274068

IUPAC1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17ClF4N2O/c19-14-2-1-3-15(20)16(14)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
InChIKeySNEIEYPVNOKWCN-KRWDZBQOSA-N
MW388.79 g/mol
LogP4.37
Rot. Bonds4

About 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171274068) has the molecular formula C18H17ClF4N2O and a molecular weight of 388.79 g/mol. Its IUPAC name is 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171274068
Molecular FormulaC18H17ClF4N2O
Molecular Weight388.79 g/mol
Exact Mass388.10
IUPAC Name1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17ClF4N2O/c19-14-2-1-3-15(20)16(14)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
InChIKeySNEIEYPVNOKWCN-KRWDZBQOSA-N
XLogP4.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 54.37
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-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299581
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)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292601
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
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

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171274068) is 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Fc1cccc(Cl)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is SNEIEYPVNOKWCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClF4N2O/c19-14-2-1-3-15(20)16(14)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-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 388.79 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171274068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).