2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole

C13H7Cl2F5N2 — CID 18614757

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3(F)F)c(Cl)c1
InChIInChI=1S/C13H7Cl2F5N2/c14-8-3-6(13(18,19)20)4-9(15)11(8)22-5-7-10(21-22)1-2-12(7,16)17/h3-5H,1-2H2
InChIKeyZQKITYYGRSOQBZ-UHFFFAOYSA-N
MW357.11 g/mol
LogP5.24
Rot. Bonds1

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole (PubChem CID 18614757) has the molecular formula C13H7Cl2F5N2 and a molecular weight of 357.11 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole
PubChem CID18614757
Molecular FormulaC13H7Cl2F5N2
Molecular Weight357.11 g/mol
Exact Mass355.99
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3(F)F)c(Cl)c1
InChIInChI=1S/C13H7Cl2F5N2/c14-8-3-6(13(18,19)20)4-9(15)11(8)22-5-7-10(21-22)1-2-12(7,16)17/h3-5H,1-2H2
InChIKeyZQKITYYGRSOQBZ-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.11
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole (CID 18614757) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole is FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3(F)F)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole?
The InChIKey is ZQKITYYGRSOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F5N2/c14-8-3-6(13(18,19)20)4-9(15)11(8)22-5-7-10(21-22)1-2-12(7,16)17/h3-5H,1-2H2.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole has a molecular weight of 357.11 g/mol, XLogP of 5.24, 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-difluoro-5,6-dihydrocyclopenta[c]pyrazole is sourced from PubChem (CID 18614757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).