3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one

C19H8F6O2 — CID 135179044

IUPAC3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one
SMILESO=c1c2ccc(C(F)(F)F)cc2oc2cc3ccc(C(F)(F)F)cc3cc12
InChIInChI=1S/C19H8F6O2/c20-18(21,22)11-2-1-9-7-15-14(6-10(9)5-11)17(26)13-4-3-12(19(23,24)25)8-16(13)27-15/h1-8H
InChIKeyKTFRLQPBDDKGDD-UHFFFAOYSA-N
MW382.26 g/mol
LogP6.14
Rot. Bonds

About 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one

3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one (PubChem CID 135179044) has the molecular formula C19H8F6O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one.

Molecular Properties

Compound Name3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one
PubChem CID135179044
Molecular FormulaC19H8F6O2
Molecular Weight382.26 g/mol
Exact Mass382.04
IUPAC Name3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one
SMILESO=c1c2ccc(C(F)(F)F)cc2oc2cc3ccc(C(F)(F)F)cc3cc12
InChIInChI=1S/C19H8F6O2/c20-18(21,22)11-2-1-9-7-15-14(6-10(9)5-11)17(26)13-4-3-12(19(23,24)25)8-16(13)27-15/h1-8H
InChIKeyKTFRLQPBDDKGDD-UHFFFAOYSA-N
XLogP6.14
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one?
The IUPAC name of 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one (CID 135179044) is 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one.
What is the SMILES notation for 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one?
The canonical SMILES for 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one is O=c1c2ccc(C(F)(F)F)cc2oc2cc3ccc(C(F)(F)F)cc3cc12.
What is the InChIKey of 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one?
The InChIKey is KTFRLQPBDDKGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6O2/c20-18(21,22)11-2-1-9-7-15-14(6-10(9)5-11)17(26)13-4-3-12(19(23,24)25)8-16(13)27-15/h1-8H.
What are the key properties of 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one?
3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one has a molecular weight of 382.26 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one is sourced from PubChem (CID 135179044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).