3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C18H17Br2F3N2O2 — CID 171297781

IUPAC3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c(Br)ccc(Br)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17Br2F3N2O2/c19-13-5-6-14(20)17(26)15(13)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23/h1-6,16,24,26H,7-10H2/t16-/m0/s1
InChIKeyYNHZULOHSYOCFX-INIZCTEOSA-N
MW510.15 g/mol
LogP4.81
Rot. Bonds4

About 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171297781) has the molecular formula C18H17Br2F3N2O2 and a molecular weight of 510.15 g/mol. Its IUPAC name is 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171297781
Molecular FormulaC18H17Br2F3N2O2
Molecular Weight510.15 g/mol
Exact Mass507.96
IUPAC Name3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c(Br)ccc(Br)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17Br2F3N2O2/c19-13-5-6-14(20)17(26)15(13)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23/h1-6,16,24,26H,7-10H2/t16-/m0/s1
InChIKeyYNHZULOHSYOCFX-INIZCTEOSA-N
XLogP4.81
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.15
LogP ≤ 54.81
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

3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298661
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171298662
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275874
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171297781) is 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is Oc1c(Br)ccc(Br)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is YNHZULOHSYOCFX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17Br2F3N2O2/c19-13-5-6-14(20)17(26)15(13)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23/h1-6,16,24,26H,7-10H2/t16-/m0/s1.
What are the key properties of 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 510.15 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171297781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).