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

C19H20BrF3N2O3 — CID 171298661

IUPAC3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCOc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C19H20BrF3N2O3/c1-27-15-7-6-14(20)16(18(15)26)17(25-10-8-24-9-11-25)12-2-4-13(5-3-12)28-19(21,22)23/h2-7,17,24,26H,8-11H2,1H3/t17-/m0/s1
InChIKeyMGXYGPDGNVXOHY-KRWDZBQOSA-N
MW461.28 g/mol
LogP4.06
Rot. Bonds5

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

3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171298661) has the molecular formula C19H20BrF3N2O3 and a molecular weight of 461.28 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171298661
Molecular FormulaC19H20BrF3N2O3
Molecular Weight461.28 g/mol
Exact Mass460.06
IUPAC Name3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCOc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C19H20BrF3N2O3/c1-27-15-7-6-14(20)16(18(15)26)17(25-10-8-24-9-11-25)12-2-4-13(5-3-12)28-19(21,22)23/h2-7,17,24,26H,8-11H2,1H3/t17-/m0/s1
InChIKeyMGXYGPDGNVXOHY-KRWDZBQOSA-N
XLogP4.06
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;dihydrochloride
CID 171298662
3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171297781
6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621
3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171278883
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
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)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171298661) is 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is COc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.
What is the InChIKey of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is MGXYGPDGNVXOHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrF3N2O3/c1-27-15-7-6-14(20)16(18(15)26)17(25-10-8-24-9-11-25)12-2-4-13(5-3-12)28-19(21,22)23/h2-7,17,24,26H,8-11H2,1H3/t17-/m0/s1.
What are the key properties of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 461.28 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171298661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).