4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C15H20BrF3N2O2 — CID 171172565

IUPAC4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cc(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O
InChIInChI=1S/C15H20BrF3N2O2/c1-23-13-9-10(16)8-11(14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1
InChIKeyZRUHMVDNXZLABU-GFCCVEGCSA-N
MW397.24 g/mol
LogP3.45
Rot. Bonds5

About 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171172565) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171172565
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Name4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cc(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O
InChIInChI=1S/C15H20BrF3N2O2/c1-23-13-9-10(16)8-11(14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1
InChIKeyZRUHMVDNXZLABU-GFCCVEGCSA-N
XLogP3.45
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.45
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

4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171172565) is 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is COc1cc(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is ZRUHMVDNXZLABU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c1-23-13-9-10(16)8-11(14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1.
What are the key properties of 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 397.24 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171172565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).