1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol

C12H11BrF2N2O — CID 107538377

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C12H11BrF2N2O/c1-17-5-4-7(16-17)6-10(18)8-2-3-9(14)12(15)11(8)13/h2-5,10,18H,6H2,1H3
InChIKeyHWTOWILSWBUJTE-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.74
Rot. Bonds3

About 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol

1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol (PubChem CID 107538377) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
PubChem CID107538377
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C12H11BrF2N2O/c1-17-5-4-7(16-17)6-10(18)8-2-3-9(14)12(15)11(8)13/h2-5,10,18H,6H2,1H3
InChIKeyHWTOWILSWBUJTE-UHFFFAOYSA-N
XLogP2.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 107538743
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869875
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 107538274
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82869567
1-(2-bromo-3,4-difluorophenyl)-2-(1-propylimidazol-2-yl)ethanol
CID 107538543
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869812
1-(2-bromo-3,4-difluorophenyl)-2-(4-chlorophenyl)ethanol
CID 107538431
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 107538503
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 115828715
N-ethyl-2-(1-methylpyrazol-3-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105025325
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 107538257
1-(2-bromo-3,4-difluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanol
CID 107538340

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol (CID 107538377) is 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol is Cn1ccc(CC(O)c2ccc(F)c(F)c2Br)n1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is HWTOWILSWBUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c1-17-5-4-7(16-17)6-10(18)8-2-3-9(14)12(15)11(8)13/h2-5,10,18H,6H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 317.13 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 107538377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).