5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one

C12H14F2O2 — CID 69350958

IUPAC5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one
SMILESCOC1=CC(F)(F)CC2=C1C(=O)C(C)(C)C2
InChIInChI=1S/C12H14F2O2/c1-11(2)4-7-5-12(13,14)6-8(16-3)9(7)10(11)15/h6H,4-5H2,1-3H3
InChIKeyDHRAVDFRWYSEHX-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.85
Rot. Bonds1

About 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one

5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one (PubChem CID 69350958) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one.

Molecular Properties

Compound Name5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one
PubChem CID69350958
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one
SMILESCOC1=CC(F)(F)CC2=C1C(=O)C(C)(C)C2
InChIInChI=1S/C12H14F2O2/c1-11(2)4-7-5-12(13,14)6-8(16-3)9(7)10(11)15/h6H,4-5H2,1-3H3
InChIKeyDHRAVDFRWYSEHX-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one?
The IUPAC name of 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one (CID 69350958) is 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one.
What is the SMILES notation for 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one?
The canonical SMILES for 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one is COC1=CC(F)(F)CC2=C1C(=O)C(C)(C)C2.
What is the InChIKey of 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one?
The InChIKey is DHRAVDFRWYSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-11(2)4-7-5-12(13,14)6-8(16-3)9(7)10(11)15/h6H,4-5H2,1-3H3.
What are the key properties of 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one?
5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one has a molecular weight of 228.24 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one is sourced from PubChem (CID 69350958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).