2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol

C11H9BrF2N2O — CID 107140055

IUPAC2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol
SMILESOC(c1cnn(-c2ccccc2)c1)C(F)(F)Br
InChIInChI=1S/C11H9BrF2N2O/c12-11(13,14)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H
InChIKeyJTMAMNNAZUEFTA-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.89
Rot. Bonds3

About 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol

2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol (PubChem CID 107140055) has the molecular formula C11H9BrF2N2O and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol
PubChem CID107140055
Molecular FormulaC11H9BrF2N2O
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol
SMILESOC(c1cnn(-c2ccccc2)c1)C(F)(F)Br
InChIInChI=1S/C11H9BrF2N2O/c12-11(13,14)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H
InChIKeyJTMAMNNAZUEFTA-UHFFFAOYSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-phenyl-1H-pyrazol-4-yl)methanol
CID 822983
5-Methyl-1-phenyl-1H-pyrazole-4-methanol
CID 2776440
[1-(4-Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol
CID 2780717
2,2,2-trifluoro-1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-ol
CID 54978509
(1S)-1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-ol
CID 71756185
1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-ol
CID 61088966
[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanol
CID 21770104
2-(1-phenyl-1H-pyrazol-4-yl)propan-2-ol
CID 78210274
2,2-Difluoro-3-[(3-pyrazol-1-ylphenyl)methylamino]propan-1-ol
CID 86795044
(E)-2-fluoro-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22630807
(Z)-3-fluoro-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22630862
(E)-3-(2-fluoro-4-pyrazol-1-ylphenyl)prop-2-en-1-ol
CID 22630978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol?
The IUPAC name of 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol (CID 107140055) is 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol is OC(c1cnn(-c2ccccc2)c1)C(F)(F)Br.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol?
The InChIKey is JTMAMNNAZUEFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O/c12-11(13,14)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H.
What are the key properties of 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol?
2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol has a molecular weight of 303.11 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol is sourced from PubChem (CID 107140055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).