1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol

C13H12BrF3N2O — CID 115828715

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2cc(C(F)(F)F)ccc2Br)n1
InChIInChI=1S/C13H12BrF3N2O/c1-19-5-4-9(18-19)7-12(20)10-6-8(13(15,16)17)2-3-11(10)14/h2-6,12,20H,7H2,1H3
InChIKeyQUDUESPHRUNPJI-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.48
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol (PubChem CID 115828715) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
PubChem CID115828715
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2cc(C(F)(F)F)ccc2Br)n1
InChIInChI=1S/C13H12BrF3N2O/c1-19-5-4-9(18-19)7-12(20)10-6-8(13(15,16)17)2-3-11(10)14/h2-6,12,20H,7H2,1H3
InChIKeyQUDUESPHRUNPJI-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82869567
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103134947
1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 107538377
[[2-bromo-5-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]hydrazine
CID 103140789
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(5-ethylthiophen-2-yl)ethanol
CID 115786380
1-(3-bromo-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828801
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869812
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869875
1-(3-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82868986
[1-(2-bromophenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105208608
1-(2,5-dichlorothiophen-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 107969835
1-(5-bromo-4-methylthiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828712

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol (CID 115828715) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol is Cn1ccc(CC(O)c2cc(C(F)(F)F)ccc2Br)n1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is QUDUESPHRUNPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-19-5-4-9(18-19)7-12(20)10-6-8(13(15,16)17)2-3-11(10)14/h2-6,12,20H,7H2,1H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol?
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 349.15 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 115828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).