2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one

C12H12F2O2 — CID 140915586

IUPAC2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one
SMILESCC(C)C1(O)c2ccccc2C(=O)C1(F)F
InChIInChI=1S/C12H12F2O2/c1-7(2)11(16)9-6-4-3-5-8(9)10(15)12(11,13)14/h3-7,16H,1-2H3
InChIKeyFGZXHCPWACEQQS-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.36
Rot. Bonds1

About 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one

2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one (PubChem CID 140915586) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one
PubChem CID140915586
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one
SMILESCC(C)C1(O)c2ccccc2C(=O)C1(F)F
InChIInChI=1S/C12H12F2O2/c1-7(2)11(16)9-6-4-3-5-8(9)10(15)12(11,13)14/h3-7,16H,1-2H3
InChIKeyFGZXHCPWACEQQS-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one (CID 140915586) is 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one is CC(C)C1(O)c2ccccc2C(=O)C1(F)F.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one?
The InChIKey is FGZXHCPWACEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-7(2)11(16)9-6-4-3-5-8(9)10(15)12(11,13)14/h3-7,16H,1-2H3.
What are the key properties of 2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one?
2,2-difluoro-3-hydroxy-3-propan-2-ylinden-1-one has a molecular weight of 226.22 g/mol, XLogP of 2.36, 1 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-propan-2-ylinden-1-one is sourced from PubChem (CID 140915586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).