3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole

C8H9F4IN2O — CID 122171854

IUPAC3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
SMILESFC(F)COCc1nn(CC(F)F)cc1I
InChIInChI=1S/C8H9F4IN2O/c9-7(10)2-15-1-5(13)6(14-15)3-16-4-8(11)12/h1,7-8H,2-4H2
InChIKeyWVYMTZWSBHDYOG-UHFFFAOYSA-N
MW352.07 g/mol
LogP2.53
Rot. Bonds6

About 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole

3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole (PubChem CID 122171854) has the molecular formula C8H9F4IN2O and a molecular weight of 352.07 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole.

Molecular Properties

Compound Name3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
PubChem CID122171854
Molecular FormulaC8H9F4IN2O
Molecular Weight352.07 g/mol
Exact Mass351.97
IUPAC Name3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
SMILESFC(F)COCc1nn(CC(F)F)cc1I
InChIInChI=1S/C8H9F4IN2O/c9-7(10)2-15-1-5(13)6(14-15)3-16-4-8(11)12/h1,7-8H,2-4H2
InChIKeyWVYMTZWSBHDYOG-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole
CID 122170749
3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
CID 122171847
1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole
CID 164885857
4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
CID 122170777
1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
CID 122170771
4-chloro-3-(2,2-difluoroethoxymethyl)-1-(difluoromethyl)pyrazole
CID 122171826
1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171906
1-butyl-3-(2,2-difluoroethoxymethyl)pyrazole-4-sulfonyl chloride
CID 122171803
3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 131537478
4-chloro-3-(2-methylpropoxymethyl)-1-(2-methylpropyl)pyrazole
CID 122170596
3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole
CID 122170779
1-(2,2-difluoroethyl)-3-ethylpyrazol-4-amine;hydrochloride
CID 171156670

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole?
The IUPAC name of 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole (CID 122171854) is 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole.
What is the SMILES notation for 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole?
The canonical SMILES for 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole is FC(F)COCc1nn(CC(F)F)cc1I.
What is the InChIKey of 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole?
The InChIKey is WVYMTZWSBHDYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4IN2O/c9-7(10)2-15-1-5(13)6(14-15)3-16-4-8(11)12/h1,7-8H,2-4H2.
What are the key properties of 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole?
3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole has a molecular weight of 352.07 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole is sourced from PubChem (CID 122171854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).