7-ethyl-4-(trifluoromethyl)chromen-2-one

C12H9F3O2 — CID 3585814

IUPAC7-ethyl-4-(trifluoromethyl)chromen-2-one
SMILESCCc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H9F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h3-6H,2H2,1H3
InChIKeyGPPCDJKKFOHHJI-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.37
Rot. Bonds1

About 7-ethyl-4-(trifluoromethyl)chromen-2-one

7-ethyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 3585814) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 7-ethyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-(trifluoromethyl)chromen-2-one
PubChem CID3585814
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name7-ethyl-4-(trifluoromethyl)chromen-2-one
SMILESCCc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H9F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h3-6H,2H2,1H3
InChIKeyGPPCDJKKFOHHJI-UHFFFAOYSA-N
XLogP3.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-ethyl-4-(trifluoromethyl)chromen-2-one (CID 3585814) is 7-ethyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-ethyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-ethyl-4-(trifluoromethyl)chromen-2-one is CCc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is GPPCDJKKFOHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h3-6H,2H2,1H3.
What are the key properties of 7-ethyl-4-(trifluoromethyl)chromen-2-one?
7-ethyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 242.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 3585814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).