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

C13H6Cl2F6N2 — CID 18614755

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole
SMILESFC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F
InChIInChI=1S/C13H6Cl2F6N2/c14-7-1-5(13(19,20)21)2-8(15)11(7)23-4-6-9(22-23)3-10(16)12(6,17)18/h1-2,4,10H,3H2
InChIKeyBSYLJJWKPMXDCA-UHFFFAOYSA-N
MW375.10 g/mol
LogP5.18
Rot. Bonds1

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole (PubChem CID 18614755) has the molecular formula C13H6Cl2F6N2 and a molecular weight of 375.10 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole
PubChem CID18614755
Molecular FormulaC13H6Cl2F6N2
Molecular Weight375.10 g/mol
Exact Mass373.98
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole
SMILESFC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F
InChIInChI=1S/C13H6Cl2F6N2/c14-7-1-5(13(19,20)21)2-8(15)11(7)23-4-6-9(22-23)3-10(16)12(6,17)18/h1-2,4,10H,3H2
InChIKeyBSYLJJWKPMXDCA-UHFFFAOYSA-N
XLogP5.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.10
LogP ≤ 55.18
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]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole (CID 18614755) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole is FC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole?
The InChIKey is BSYLJJWKPMXDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N2/c14-7-1-5(13(19,20)21)2-8(15)11(7)23-4-6-9(22-23)3-10(16)12(6,17)18/h1-2,4,10H,3H2.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,5-trifluoro-5,6-dihydrocyclopenta[c]pyrazole has a molecular weight of 375.10 g/mol, XLogP of 5.18, 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-trifluoro-5,6-dihydrocyclopenta[c]pyrazole is sourced from PubChem (CID 18614755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).