6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol

C15H18BrF3N2O — CID 171299446

IUPAC6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
SMILESC=CC[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H18BrF3N2O/c1-2-3-12(21-8-6-20-7-9-21)13-10(15(17,18)19)4-5-11(16)14(13)22/h2,4-5,12,20,22H,1,3,6-9H2/t12-/m0/s1
InChIKeyAIIPJSFODHZRQD-LBPRGKRZSA-N
MW379.22 g/mol
LogP3.70
Rot. Bonds4

About 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol

6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol (PubChem CID 171299446) has the molecular formula C15H18BrF3N2O and a molecular weight of 379.22 g/mol. Its IUPAC name is 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
PubChem CID171299446
Molecular FormulaC15H18BrF3N2O
Molecular Weight379.22 g/mol
Exact Mass378.06
IUPAC Name6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
SMILESC=CC[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H18BrF3N2O/c1-2-3-12(21-8-6-20-7-9-21)13-10(15(17,18)19)4-5-11(16)14(13)22/h2,4-5,12,20,22H,1,3,6-9H2/t12-/m0/s1
InChIKeyAIIPJSFODHZRQD-LBPRGKRZSA-N
XLogP3.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
6-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol
CID 171299442
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171301923
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol?
The IUPAC name of 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol (CID 171299446) is 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol is C=CC[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)N1CCNCC1.
What is the InChIKey of 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol?
The InChIKey is AIIPJSFODHZRQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BrF3N2O/c1-2-3-12(21-8-6-20-7-9-21)13-10(15(17,18)19)4-5-11(16)14(13)22/h2,4-5,12,20,22H,1,3,6-9H2/t12-/m0/s1.
What are the key properties of 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol?
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol has a molecular weight of 379.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171299446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).