6-fluoro-4,4-dimethyl-3H-chromen-2-one

C11H11FO2 — CID 601767

IUPAC6-fluoro-4,4-dimethyl-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(F)cc21
InChIInChI=1S/C11H11FO2/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyHSVRAMGPQYJJEA-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.41
Rot. Bonds

About 6-fluoro-4,4-dimethyl-3H-chromen-2-one

6-fluoro-4,4-dimethyl-3H-chromen-2-one (PubChem CID 601767) has the molecular formula C11H11FO2 and a molecular weight of 194.21 g/mol. Its IUPAC name is 6-fluoro-4,4-dimethyl-3H-chromen-2-one.

Molecular Properties

Compound Name6-fluoro-4,4-dimethyl-3H-chromen-2-one
PubChem CID601767
Molecular FormulaC11H11FO2
Molecular Weight194.21 g/mol
Exact Mass194.07
IUPAC Name6-fluoro-4,4-dimethyl-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(F)cc21
InChIInChI=1S/C11H11FO2/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyHSVRAMGPQYJJEA-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,4-dimethyl-3H-chromen-2-one?
The IUPAC name of 6-fluoro-4,4-dimethyl-3H-chromen-2-one (CID 601767) is 6-fluoro-4,4-dimethyl-3H-chromen-2-one.
What is the SMILES notation for 6-fluoro-4,4-dimethyl-3H-chromen-2-one?
The canonical SMILES for 6-fluoro-4,4-dimethyl-3H-chromen-2-one is CC1(C)CC(=O)Oc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4,4-dimethyl-3H-chromen-2-one?
The InChIKey is HSVRAMGPQYJJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5H,6H2,1-2H3.
What are the key properties of 6-fluoro-4,4-dimethyl-3H-chromen-2-one?
6-fluoro-4,4-dimethyl-3H-chromen-2-one has a molecular weight of 194.21 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,4-dimethyl-3H-chromen-2-one is sourced from PubChem (CID 601767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).