4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one

C13H15FO3 — CID 58951041

IUPAC4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
SMILESCOc1cc(F)c2c(c1OC)C(=O)C(C)(C)C2
InChIInChI=1S/C13H15FO3/c1-13(2)6-7-8(14)5-9(16-3)11(17-4)10(7)12(13)15/h5H,6H2,1-4H3
InChIKeyMSPMVOHNVHWSRR-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.61
Rot. Bonds2

About 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one

4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one (PubChem CID 58951041) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
PubChem CID58951041
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
SMILESCOc1cc(F)c2c(c1OC)C(=O)C(C)(C)C2
InChIInChI=1S/C13H15FO3/c1-13(2)6-7-8(14)5-9(16-3)11(17-4)10(7)12(13)15/h5H,6H2,1-4H3
InChIKeyMSPMVOHNVHWSRR-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14873448
4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
CID 18614118
4,7-difluoro-2,2-dimethyl-3H-inden-1-one
CID 55265518
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5-(3-fluoro-2,5,6-trimethoxyphenyl)-1H-pyrazol-3-amine
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1,2-difluoro-4,5-dimethoxybenzene
CID 853175
5,7,8-trimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 82159265
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
(1R)-5-fluoro-7,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
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5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
CID 71171973

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one (CID 58951041) is 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one is COc1cc(F)c2c(c1OC)C(=O)C(C)(C)C2.
What is the InChIKey of 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
The InChIKey is MSPMVOHNVHWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2)6-7-8(14)5-9(16-3)11(17-4)10(7)12(13)15/h5H,6H2,1-4H3.
What are the key properties of 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one?
4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one has a molecular weight of 238.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6,7-dimethoxy-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 58951041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).