3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol

C12H9F4IN2O — CID 166491478

IUPAC3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol
SMILESCCn1cc(-c2c(I)ccc(O)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F4IN2O/c1-2-19-5-6(11(18-19)12(14,15)16)9-7(17)3-4-8(20)10(9)13/h3-5,20H,2H2,1H3
InChIKeyGUVRNDDIZZLVDQ-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.04
Rot. Bonds2

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol (PubChem CID 166491478) has the molecular formula C12H9F4IN2O and a molecular weight of 400.11 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol.

Molecular Properties

Compound Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol
PubChem CID166491478
Molecular FormulaC12H9F4IN2O
Molecular Weight400.11 g/mol
Exact Mass399.97
IUPAC Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol
SMILESCCn1cc(-c2c(I)ccc(O)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F4IN2O/c1-2-19-5-6(11(18-19)12(14,15)16)9-7(17)3-4-8(20)10(9)13/h3-5,20H,2H2,1H3
InChIKeyGUVRNDDIZZLVDQ-UHFFFAOYSA-N
XLogP4.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol?
The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol (CID 166491478) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol.
What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol?
The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol is CCn1cc(-c2c(I)ccc(O)c2F)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol?
The InChIKey is GUVRNDDIZZLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4IN2O/c1-2-19-5-6(11(18-19)12(14,15)16)9-7(17)3-4-8(20)10(9)13/h3-5,20H,2H2,1H3.
What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol?
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol has a molecular weight of 400.11 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol is sourced from PubChem (CID 166491478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).