1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H18Cl5F3N2O — CID 171294618

IUPAC1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2c(Cl)ccc(Cl)c2Cl)N2CCNCC2)cc1
InChIInChI=1S/C18H16Cl3F3N2O.2ClH/c19-13-5-6-14(20)16(21)15(13)17(26-9-7-25-8-10-26)11-1-3-12(4-2-11)27-18(22,23)24;;/h1-6,17,25H,7-10H2;2*1H/t17-;;/m1../s1
InChIKeyVQLJTXMWWVHOOE-ZEECNFPPSA-N
MW512.61 g/mol
LogP6.38
Rot. Bonds4

About 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171294618) has the molecular formula C18H18Cl5F3N2O and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171294618
Molecular FormulaC18H18Cl5F3N2O
Molecular Weight512.61 g/mol
Exact Mass509.98
IUPAC Name1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2c(Cl)ccc(Cl)c2Cl)N2CCNCC2)cc1
InChIInChI=1S/C18H16Cl3F3N2O.2ClH/c19-13-5-6-14(20)16(21)15(13)17(26-9-7-25-8-10-26)11-1-3-12(4-2-11)27-18(22,23)24;;/h1-6,17,25H,7-10H2;2*1H/t17-;;/m1../s1
InChIKeyVQLJTXMWWVHOOE-ZEECNFPPSA-N
XLogP6.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171274068
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299581
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-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
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)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
CID 171277534
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171294618) is 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2c(Cl)ccc(Cl)c2Cl)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is VQLJTXMWWVHOOE-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H16Cl3F3N2O.2ClH/c19-13-5-6-14(20)16(21)15(13)17(26-9-7-25-8-10-26)11-1-3-12(4-2-11)27-18(22,23)24;;/h1-6,17,25H,7-10H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 512.61 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).