6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one

C12H10F2O3 — CID 130353462

IUPAC6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
SMILESCC(C)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3
InChIKeyBNSQOVUOPNWAMS-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.90
Rot. Bonds1

About 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one

6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one (PubChem CID 130353462) has the molecular formula C12H10F2O3 and a molecular weight of 240.20 g/mol. Its IUPAC name is 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
PubChem CID130353462
Molecular FormulaC12H10F2O3
Molecular Weight240.20 g/mol
Exact Mass240.06
IUPAC Name6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
SMILESCC(C)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3
InChIKeyBNSQOVUOPNWAMS-UHFFFAOYSA-N
XLogP2.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The IUPAC name of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one (CID 130353462) is 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one.
What is the SMILES notation for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The canonical SMILES for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one is CC(C)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
The InChIKey is BNSQOVUOPNWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-5(2)7-3-6-4-8(13)10(15)9(14)11(6)17-12(7)16/h3-5,15H,1-2H3.
What are the key properties of 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one?
6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one has a molecular weight of 240.20 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one is sourced from PubChem (CID 130353462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).