2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol

C11H9ClF2N2O — CID 107330397

IUPAC2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol
SMILESOC(c1ccnn1-c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C11H9ClF2N2O/c12-11(13,14)10(17)9-6-7-15-16(9)8-4-2-1-3-5-8/h1-7,10,17H
InChIKeyMVMJGHUMOBASJM-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.74
Rot. Bonds3

About 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol

2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol (PubChem CID 107330397) has the molecular formula C11H9ClF2N2O and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol
PubChem CID107330397
Molecular FormulaC11H9ClF2N2O
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol
SMILESOC(c1ccnn1-c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C11H9ClF2N2O/c12-11(13,14)10(17)9-6-7-15-16(9)8-4-2-1-3-5-8/h1-7,10,17H
InChIKeyMVMJGHUMOBASJM-UHFFFAOYSA-N
XLogP2.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.74
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

3,3,3-trifluoro-1-(2-phenylpyrazol-3-yl)propan-1-ol
CID 107330304
2-(dimethylamino)-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-ol
CID 107330353
2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol
CID 107330398
2-chloro-1-(2-ethylpyrazol-3-yl)-2,2-difluoroethanol
CID 112575208
2,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-ol
CID 107332293
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanol
CID 107329830
(2-chloro-4-fluorophenyl)-(2-phenylpyrazol-3-yl)methanol
CID 107330323
(6-chloro-3-pyridinyl)-(2-phenylpyrazol-3-yl)methanol
CID 107330378
(2-aminophenyl)-(2-phenylpyrazol-3-yl)methanol
CID 107330329
(2-phenylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 107329836
(2-methylcyclopropyl)-(2-phenylpyrazol-3-yl)methanol
CID 107330350
1-[hydroxy-(2-phenylpyrazol-3-yl)methyl]cyclopentan-1-ol
CID 107330437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol?
The IUPAC name of 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol (CID 107330397) is 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol is OC(c1ccnn1-c1ccccc1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol?
The InChIKey is MVMJGHUMOBASJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O/c12-11(13,14)10(17)9-6-7-15-16(9)8-4-2-1-3-5-8/h1-7,10,17H.
What are the key properties of 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol?
2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol has a molecular weight of 258.66 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 2-chloro-2,2-difluoro-1-(2-phenylpyrazol-3-yl)ethanol is sourced from PubChem (CID 107330397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).