4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride

C19H19BrCl2F6N2O2 — CID 171301901

IUPAC4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C19H17BrF6N2O2.2ClH/c20-12-9-14(17(29)15(10-12)18(21,22)23)16(28-7-5-27-6-8-28)11-1-3-13(4-2-11)30-19(24,25)26;;/h1-4,9-10,16,27,29H,5-8H2;2*1H/t16-;;/m1../s1
InChIKeyBGTCBPADCDCSAS-GGMCWBHBSA-N
MW572.17 g/mol
LogP5.91
Rot. Bonds4

About 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride

4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171301901) has the molecular formula C19H19BrCl2F6N2O2 and a molecular weight of 572.17 g/mol. Its IUPAC name is 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171301901
Molecular FormulaC19H19BrCl2F6N2O2
Molecular Weight572.17 g/mol
Exact Mass569.99
IUPAC Name4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C19H17BrF6N2O2.2ClH/c20-12-9-14(17(29)15(10-12)18(21,22)23)16(28-7-5-27-6-8-28)11-1-3-13(4-2-11)30-19(24,25)26;;/h1-4,9-10,16,27,29H,5-8H2;2*1H/t16-;;/m1../s1
InChIKeyBGTCBPADCDCSAS-GGMCWBHBSA-N
XLogP5.91
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430
1-[(R)-[4-fluoro-2-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292497
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
2,3-dibromo-6-methoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171296314
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
CID 171274039
1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292369
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171276830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride (CID 171301901) is 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride is Cl.Cl.Oc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is BGTCBPADCDCSAS-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H17BrF6N2O2.2ClH/c20-12-9-14(17(29)15(10-12)18(21,22)23)16(28-7-5-27-6-8-28)11-1-3-13(4-2-11)30-19(24,25)26;;/h1-4,9-10,16,27,29H,5-8H2;2*1H/t16-;;/m1../s1.
What are the key properties of 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 572.17 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171301901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).