2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one

C12H12F2O3 — CID 2917862

IUPAC2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O
InChIInChI=1S/C12H12F2O3/c1-6-3-7(2)10-8(15)5-12(16,11(13)14)17-9(10)4-6/h3-4,11,16H,5H2,1-2H3
InChIKeyKTGDBOSVPWIRTE-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.22
Rot. Bonds1

About 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one

2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one (PubChem CID 2917862) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one
PubChem CID2917862
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O
InChIInChI=1S/C12H12F2O3/c1-6-3-7(2)10-8(15)5-12(16,11(13)14)17-9(10)4-6/h3-4,11,16H,5H2,1-2H3
InChIKeyKTGDBOSVPWIRTE-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one?
The IUPAC name of 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one (CID 2917862) is 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one?
The canonical SMILES for 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one is Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O.
What is the InChIKey of 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one?
The InChIKey is KTGDBOSVPWIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-6-3-7(2)10-8(15)5-12(16,11(13)14)17-9(10)4-6/h3-4,11,16H,5H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one?
2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one has a molecular weight of 242.22 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 2917862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).