2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

C12H13BrF4N2O — CID 171300600

IUPAC2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrF4N2O/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19/h5-6,11,18,20H,1-4H2/t11-/m0/s1
InChIKeyUQZVVEVHUDSZDM-NSHDSACASA-N
MW357.15 g/mol
LogP2.80
Rot. Bonds2

About 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171300600) has the molecular formula C12H13BrF4N2O and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171300600
Molecular FormulaC12H13BrF4N2O
Molecular Weight357.15 g/mol
Exact Mass356.01
IUPAC Name2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrF4N2O/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19/h5-6,11,18,20H,1-4H2/t11-/m0/s1
InChIKeyUQZVVEVHUDSZDM-NSHDSACASA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171300600) is 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is UQZVVEVHUDSZDM-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrF4N2O/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19/h5-6,11,18,20H,1-4H2/t11-/m0/s1.
What are the key properties of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 357.15 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).