1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole

C13H13F2IN2O — CID 67813768

IUPAC1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole
SMILESFC(F)(COCc1ccccc1)Cn1cc(I)cn1
InChIInChI=1S/C13H13F2IN2O/c14-13(15,9-18-7-12(16)6-17-18)10-19-8-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyNFFRYOGCSQSGSN-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.34
Rot. Bonds6

About 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole

1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole (PubChem CID 67813768) has the molecular formula C13H13F2IN2O and a molecular weight of 378.16 g/mol. Its IUPAC name is 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole
PubChem CID67813768
Molecular FormulaC13H13F2IN2O
Molecular Weight378.16 g/mol
Exact Mass378.00
IUPAC Name1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole
SMILESFC(F)(COCc1ccccc1)Cn1cc(I)cn1
InChIInChI=1S/C13H13F2IN2O/c14-13(15,9-18-7-12(16)6-17-18)10-19-8-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyNFFRYOGCSQSGSN-UHFFFAOYSA-N
XLogP3.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole?
The IUPAC name of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole (CID 67813768) is 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole.
What is the SMILES notation for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole?
The canonical SMILES for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole is FC(F)(COCc1ccccc1)Cn1cc(I)cn1.
What is the InChIKey of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole?
The InChIKey is NFFRYOGCSQSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2IN2O/c14-13(15,9-18-7-12(16)6-17-18)10-19-8-11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole?
1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole has a molecular weight of 378.16 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-iodopyrazole is sourced from PubChem (CID 67813768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).