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

C13H8Cl2F4N2 — CID 18614738

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESFC1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C13H8Cl2F4N2/c14-8-3-6(13(17,18)19)4-9(15)12(8)21-5-7-10(16)1-2-11(7)20-21/h3-5,10H,1-2H2
InChIKeyRPYIFLNKXOBNLG-UHFFFAOYSA-N
MW339.12 g/mol
LogP5.15
Rot. Bonds1

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole (PubChem CID 18614738) has the molecular formula C13H8Cl2F4N2 and a molecular weight of 339.12 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole
PubChem CID18614738
Molecular FormulaC13H8Cl2F4N2
Molecular Weight339.12 g/mol
Exact Mass338.00
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESFC1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C13H8Cl2F4N2/c14-8-3-6(13(17,18)19)4-9(15)12(8)21-5-7-10(16)1-2-11(7)20-21/h3-5,10H,1-2H2
InChIKeyRPYIFLNKXOBNLG-UHFFFAOYSA-N
XLogP5.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.12
LogP ≤ 55.15
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-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole (CID 18614738) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole is FC1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The InChIKey is RPYIFLNKXOBNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4N2/c14-8-3-6(13(17,18)19)4-9(15)12(8)21-5-7-10(16)1-2-11(7)20-21/h3-5,10H,1-2H2.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole has a molecular weight of 339.12 g/mol, XLogP of 5.15, 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-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole is sourced from PubChem (CID 18614738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).