4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one

C10H2Cl4F2O2 — CID 125492335

IUPAC4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one
SMILESO=C1C=C(OC(F)F)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C10H2Cl4F2O2/c11-6-4-2(17)1-3(18-10(15)16)5(4)7(12)9(14)8(6)13/h1,10H
InChIKeyPCYXLMKQULWELK-UHFFFAOYSA-N
MW333.93 g/mol
LogP5.08
Rot. Bonds2

About 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one

4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one (PubChem CID 125492335) has the molecular formula C10H2Cl4F2O2 and a molecular weight of 333.93 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one
PubChem CID125492335
Molecular FormulaC10H2Cl4F2O2
Molecular Weight333.93 g/mol
Exact Mass331.88
IUPAC Name4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one
SMILESO=C1C=C(OC(F)F)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C10H2Cl4F2O2/c11-6-4-2(17)1-3(18-10(15)16)5(4)7(12)9(14)8(6)13/h1,10H
InChIKeyPCYXLMKQULWELK-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one (CID 125492335) is 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one is O=C1C=C(OC(F)F)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one?
The InChIKey is PCYXLMKQULWELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl4F2O2/c11-6-4-2(17)1-3(18-10(15)16)5(4)7(12)9(14)8(6)13/h1,10H.
What are the key properties of 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one?
4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one has a molecular weight of 333.93 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3-(difluoromethoxy)inden-1-one is sourced from PubChem (CID 125492335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).