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

C11H4Cl3F3O2 — CID 90255871

IUPAC7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(C(Cl)(Cl)Cl)cc2o1
InChIInChI=1S/C11H4Cl3F3O2/c12-10(13,14)5-1-2-6-7(11(15,16)17)4-9(18)19-8(6)3-5/h1-4H
InChIKeyWYGPXHXXLQXWGB-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.64
Rot. Bonds

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

7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one (PubChem CID 90255871) has the molecular formula C11H4Cl3F3O2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
PubChem CID90255871
Molecular FormulaC11H4Cl3F3O2
Molecular Weight331.50 g/mol
Exact Mass329.92
IUPAC Name7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(C(Cl)(Cl)Cl)cc2o1
InChIInChI=1S/C11H4Cl3F3O2/c12-10(13,14)5-1-2-6-7(11(15,16)17)4-9(18)19-8(6)3-5/h1-4H
InChIKeyWYGPXHXXLQXWGB-UHFFFAOYSA-N
XLogP4.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one (CID 90255871) is 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(C(Cl)(Cl)Cl)cc2o1.
What is the InChIKey of 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is WYGPXHXXLQXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F3O2/c12-10(13,14)5-1-2-6-7(11(15,16)17)4-9(18)19-8(6)3-5/h1-4H.
What are the key properties of 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one?
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 331.50 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 90255871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).