3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one

C19H11F3O2 — CID 135193813

IUPAC3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
SMILESCc1ccc2c(ccc3oc4cc(C(F)(F)F)ccc4c(=O)c32)c1
InChIInChI=1S/C19H11F3O2/c1-10-2-5-13-11(8-10)3-7-15-17(13)18(23)14-6-4-12(19(20,21)22)9-16(14)24-15/h2-9H,1H3
InChIKeyMTMCBRAIKNDYOR-UHFFFAOYSA-N
MW328.29 g/mol
LogP5.43
Rot. Bonds

About 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one

3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one (PubChem CID 135193813) has the molecular formula C19H11F3O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one.

Molecular Properties

Compound Name3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
PubChem CID135193813
Molecular FormulaC19H11F3O2
Molecular Weight328.29 g/mol
Exact Mass328.07
IUPAC Name3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
SMILESCc1ccc2c(ccc3oc4cc(C(F)(F)F)ccc4c(=O)c32)c1
InChIInChI=1S/C19H11F3O2/c1-10-2-5-13-11(8-10)3-7-15-17(13)18(23)14-6-4-12(19(20,21)22)9-16(14)24-15/h2-9H,1H3
InChIKeyMTMCBRAIKNDYOR-UHFFFAOYSA-N
XLogP5.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The IUPAC name of 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one (CID 135193813) is 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one.
What is the SMILES notation for 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The canonical SMILES for 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one is Cc1ccc2c(ccc3oc4cc(C(F)(F)F)ccc4c(=O)c32)c1.
What is the InChIKey of 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The InChIKey is MTMCBRAIKNDYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3O2/c1-10-2-5-13-11(8-10)3-7-15-17(13)18(23)14-6-4-12(19(20,21)22)9-16(14)24-15/h2-9H,1H3.
What are the key properties of 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one?
3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one has a molecular weight of 328.29 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one is sourced from PubChem (CID 135193813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).