4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C8H9ClF3IN2O — CID 79785727

IUPAC4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESFC(F)(F)COCCCn1cc(Cl)c(I)n1
InChIInChI=1S/C8H9ClF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2
InChIKeyVWJWVHNFMRNTJM-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.11
Rot. Bonds5

About 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 79785727) has the molecular formula C8H9ClF3IN2O and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID79785727
Molecular FormulaC8H9ClF3IN2O
Molecular Weight368.52 g/mol
Exact Mass367.94
IUPAC Name4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESFC(F)(F)COCCCn1cc(Cl)c(I)n1
InChIInChI=1S/C8H9ClF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2
InChIKeyVWJWVHNFMRNTJM-UHFFFAOYSA-N
XLogP3.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 79785727) is 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is FC(F)(F)COCCCn1cc(Cl)c(I)n1.
What is the InChIKey of 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is VWJWVHNFMRNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2.
What are the key properties of 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 368.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 79785727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).