1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate

C19H13F6NO4 — CID 54311787

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate
SMILESCOc1cc2nc3ccccc3c(C(=O)OC(C(F)(F)F)C(F)(F)F)c2cc1OC
InChIInChI=1S/C19H13F6NO4/c1-28-13-7-10-12(8-14(13)29-2)26-11-6-4-3-5-9(11)15(10)16(27)30-17(18(20,21)22)19(23,24)25/h3-8,17H,1-2H3
InChIKeySLKJGDZSEQQMGA-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.06
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate (PubChem CID 54311787) has the molecular formula C19H13F6NO4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate
PubChem CID54311787
Molecular FormulaC19H13F6NO4
Molecular Weight433.30 g/mol
Exact Mass433.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate
SMILESCOc1cc2nc3ccccc3c(C(=O)OC(C(F)(F)F)C(F)(F)F)c2cc1OC
InChIInChI=1S/C19H13F6NO4/c1-28-13-7-10-12(8-14(13)29-2)26-11-6-4-3-5-9(11)15(10)16(27)30-17(18(20,21)22)19(23,24)25/h3-8,17H,1-2H3
InChIKeySLKJGDZSEQQMGA-UHFFFAOYSA-N
XLogP5.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate (CID 54311787) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate is COc1cc2nc3ccccc3c(C(=O)OC(C(F)(F)F)C(F)(F)F)c2cc1OC.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate?
The InChIKey is SLKJGDZSEQQMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO4/c1-28-13-7-10-12(8-14(13)29-2)26-11-6-4-3-5-9(11)15(10)16(27)30-17(18(20,21)22)19(23,24)25/h3-8,17H,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate has a molecular weight of 433.30 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate is sourced from PubChem (CID 54311787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).