2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one

C13H14F2O2 — CID 154678283

IUPAC2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one
SMILESCC(C)CC1(O)c2ccccc2C(=O)C1(F)F
InChIInChI=1S/C13H14F2O2/c1-8(2)7-12(17)10-6-4-3-5-9(10)11(16)13(12,14)15/h3-6,8,17H,7H2,1-2H3
InChIKeyAAGLCMDSIWHMCA-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.75
Rot. Bonds2

About 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one

2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one (PubChem CID 154678283) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one
PubChem CID154678283
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one
SMILESCC(C)CC1(O)c2ccccc2C(=O)C1(F)F
InChIInChI=1S/C13H14F2O2/c1-8(2)7-12(17)10-6-4-3-5-9(10)11(16)13(12,14)15/h3-6,8,17H,7H2,1-2H3
InChIKeyAAGLCMDSIWHMCA-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Cylindrene
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CID 59492519
3-Hydroxy-1-indanone
CID 176448
PHENINDIONE_met001
CID 74966460
Cyclopropyl-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]methanone
CID 59492608
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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one (CID 154678283) is 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one is CC(C)CC1(O)c2ccccc2C(=O)C1(F)F.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one?
The InChIKey is AAGLCMDSIWHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-8(2)7-12(17)10-6-4-3-5-9(10)11(16)13(12,14)15/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one?
2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one has a molecular weight of 240.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one is sourced from PubChem (CID 154678283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).