2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline

C21H12F6N2O2 — CID 117073623

IUPAC2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline
SMILESFC(F)(F)c1cccc(-c2cnc3ccc4ccncc4c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11F3N2.C2HF3O2/c20-19(21,22)15-3-1-2-13(8-15)14-9-16-17-11-23-7-6-12(17)4-5-18(16)24-10-14;3-2(4,5)1(6)7/h1-11H;(H,6,7)
InChIKeyHZLGEUCSNAFHEB-UHFFFAOYSA-N
MW438.33 g/mol
LogP6.10
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline

2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline (PubChem CID 117073623) has the molecular formula C21H12F6N2O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline
PubChem CID117073623
Molecular FormulaC21H12F6N2O2
Molecular Weight438.33 g/mol
Exact Mass438.08
IUPAC Name2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline
SMILESFC(F)(F)c1cccc(-c2cnc3ccc4ccncc4c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11F3N2.C2HF3O2/c20-19(21,22)15-3-1-2-13(8-15)14-9-16-17-11-23-7-6-12(17)4-5-18(16)24-10-14;3-2(4,5)1(6)7/h1-11H;(H,6,7)
InChIKeyHZLGEUCSNAFHEB-UHFFFAOYSA-N
XLogP6.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline?
The IUPAC name of 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline (CID 117073623) is 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline?
The canonical SMILES for 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline is FC(F)(F)c1cccc(-c2cnc3ccc4ccncc4c3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline?
The InChIKey is HZLGEUCSNAFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2.C2HF3O2/c20-19(21,22)15-3-1-2-13(8-15)14-9-16-17-11-23-7-6-12(17)4-5-18(16)24-10-14;3-2(4,5)1(6)7/h1-11H;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline?
2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline has a molecular weight of 438.33 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline is sourced from PubChem (CID 117073623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).