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

C12H14BrF3N2O — CID 171174978

IUPAC4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2/t11-/m0/s1
InChIKeyKYPNICLJPPWTCM-NSHDSACASA-N
MW339.16 g/mol
LogP2.66
Rot. Bonds2

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

4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171174978) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171174978
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2/t11-/m0/s1
InChIKeyKYPNICLJPPWTCM-NSHDSACASA-N
XLogP2.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.66
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

4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
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
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171174978) is 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is KYPNICLJPPWTCM-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2/t11-/m0/s1.
What are the key properties of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 339.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171174978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).