3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C18H17BrF4N2O2 — CID 171299860

IUPAC3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C18H17BrF4N2O2/c19-14-6-5-13(17(26)15(14)20)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-/m1/s1
InChIKeyIFAOTUYJAVFDSA-MRXNPFEDSA-N
MW449.24 g/mol
LogP4.19
Rot. Bonds4

About 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171299860) has the molecular formula C18H17BrF4N2O2 and a molecular weight of 449.24 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171299860
Molecular FormulaC18H17BrF4N2O2
Molecular Weight449.24 g/mol
Exact Mass448.04
IUPAC Name3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C18H17BrF4N2O2/c19-14-6-5-13(17(26)15(14)20)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-/m1/s1
InChIKeyIFAOTUYJAVFDSA-MRXNPFEDSA-N
XLogP4.19
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 54.19
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
3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171297781
2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298501
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275874
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171299860) is 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is Oc1c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is IFAOTUYJAVFDSA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrF4N2O2/c19-14-6-5-13(17(26)15(14)20)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-/m1/s1.
What are the key properties of 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 449.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171299860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).