4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline

C28H19F5N2 — CID 71202852

IUPAC4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline
SMILESCC(F)(F)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(CC(F)(F)F)cc4)ccnc23)cc1
InChIInChI=1S/C28H19F5N2/c1-27(29,30)20-8-6-19(7-9-20)22-13-15-35-26-24(22)11-10-23-21(12-14-34-25(23)26)18-4-2-17(3-5-18)16-28(31,32)33/h2-15H,16H2,1H3
InChIKeySQDOECVDRJLINL-UHFFFAOYSA-N
MW478.46 g/mol
LogP8.33
Rot. Bonds4

About 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline

4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline (PubChem CID 71202852) has the molecular formula C28H19F5N2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline
PubChem CID71202852
Molecular FormulaC28H19F5N2
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline
SMILESCC(F)(F)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(CC(F)(F)F)cc4)ccnc23)cc1
InChIInChI=1S/C28H19F5N2/c1-27(29,30)20-8-6-19(7-9-20)22-13-15-35-26-24(22)11-10-23-21(12-14-34-25(23)26)18-4-2-17(3-5-18)16-28(31,32)33/h2-15H,16H2,1H3
InChIKeySQDOECVDRJLINL-UHFFFAOYSA-N
XLogP8.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline (CID 71202852) is 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline is CC(F)(F)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(CC(F)(F)F)cc4)ccnc23)cc1.
What is the InChIKey of 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline?
The InChIKey is SQDOECVDRJLINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N2/c1-27(29,30)20-8-6-19(7-9-20)22-13-15-35-26-24(22)11-10-23-21(12-14-34-25(23)26)18-4-2-17(3-5-18)16-28(31,32)33/h2-15H,16H2,1H3.
What are the key properties of 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline?
4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline has a molecular weight of 478.46 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-difluoroethyl)phenyl]-7-[4-(2,2,2-trifluoroethyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 71202852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).