2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole

C13H5Cl2F7N2 — CID 18614750

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CC(F)(F)C3(F)F)c(Cl)c1
InChIInChI=1S/C13H5Cl2F7N2/c14-7-1-5(13(20,21)22)2-8(15)10(7)24-4-6-9(23-24)3-11(16,17)12(6,18)19/h1-2,4H,3H2
InChIKeyHRHJLOOWUCHYNB-UHFFFAOYSA-N
MW393.09 g/mol
LogP5.48
Rot. Bonds1

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole (PubChem CID 18614750) has the molecular formula C13H5Cl2F7N2 and a molecular weight of 393.09 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole
PubChem CID18614750
Molecular FormulaC13H5Cl2F7N2
Molecular Weight393.09 g/mol
Exact Mass391.97
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CC(F)(F)C3(F)F)c(Cl)c1
InChIInChI=1S/C13H5Cl2F7N2/c14-7-1-5(13(20,21)22)2-8(15)10(7)24-4-6-9(23-24)3-11(16,17)12(6,18)19/h1-2,4H,3H2
InChIKeyHRHJLOOWUCHYNB-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.09
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole (CID 18614750) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole is FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CC(F)(F)C3(F)F)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole?
The InChIKey is HRHJLOOWUCHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F7N2/c14-7-1-5(13(20,21)22)2-8(15)10(7)24-4-6-9(23-24)3-11(16,17)12(6,18)19/h1-2,4H,3H2.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole has a molecular weight of 393.09 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetrafluoro-6H-cyclopenta[c]pyrazole is sourced from PubChem (CID 18614750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).