3-methyl-3-(trifluoromethyl)-4H-chromen-2-one

C11H9F3O2 — CID 42644039

IUPAC3-methyl-3-(trifluoromethyl)-4H-chromen-2-one
SMILESCC1(C(F)(F)F)Cc2ccccc2OC1=O
InChIInChI=1S/C11H9F3O2/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)16-9(10)15/h2-5H,6H2,1H3
InChIKeyUYVGAMKRVQHNKJ-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.72
Rot. Bonds

About 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one

3-methyl-3-(trifluoromethyl)-4H-chromen-2-one (PubChem CID 42644039) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethyl)-4H-chromen-2-one
PubChem CID42644039
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name3-methyl-3-(trifluoromethyl)-4H-chromen-2-one
SMILESCC1(C(F)(F)F)Cc2ccccc2OC1=O
InChIInChI=1S/C11H9F3O2/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)16-9(10)15/h2-5H,6H2,1H3
InChIKeyUYVGAMKRVQHNKJ-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.72
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 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one?
The IUPAC name of 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one (CID 42644039) is 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one.
What is the SMILES notation for 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one?
The canonical SMILES for 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one is CC1(C(F)(F)F)Cc2ccccc2OC1=O.
What is the InChIKey of 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one?
The InChIKey is UYVGAMKRVQHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-10(11(12,13)14)6-7-4-2-3-5-8(7)16-9(10)15/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one?
3-methyl-3-(trifluoromethyl)-4H-chromen-2-one has a molecular weight of 230.19 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethyl)-4H-chromen-2-one is sourced from PubChem (CID 42644039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).