9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene

C16H11F3O — CID 22850478

IUPAC9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene
SMILES[2H]OC(c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/i20D
InChIKeyICZHJFWIOPYQCA-YVHRXSIGSA-N
MW277.26 g/mol
LogP4.59
Rot. Bonds2

About 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene

9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene (PubChem CID 22850478) has the molecular formula C16H11F3O and a molecular weight of 277.26 g/mol. Its IUPAC name is 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene.

Molecular Properties

Compound Name9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene
PubChem CID22850478
Molecular FormulaC16H11F3O
Molecular Weight277.26 g/mol
Exact Mass277.08
IUPAC Name9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene
SMILES[2H]OC(c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/i20D
InChIKeyICZHJFWIOPYQCA-YVHRXSIGSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene?
The IUPAC name of 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene (CID 22850478) is 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene.
What is the SMILES notation for 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene?
The canonical SMILES for 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene is [2H]OC(c1c2ccccc2cc2ccccc12)C(F)(F)F.
What is the InChIKey of 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene?
The InChIKey is ICZHJFWIOPYQCA-YVHRXSIGSA-N. The full InChI is InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/i20D.
What are the key properties of 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene?
9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene has a molecular weight of 277.26 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene is sourced from PubChem (CID 22850478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).