4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine

C21H15F2N3 — CID 22417877

IUPAC4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine
SMILESNc1ccc2nc(-c3ccccc3)cc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C21H15F2N3/c22-17-8-7-15(11-18(17)23)25-21-12-20(13-4-2-1-3-5-13)26-19-9-6-14(24)10-16(19)21/h1-12H,24H2,(H,25,26)
InChIKeyBFHDIFIBCIIWMY-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.51
Rot. Bonds3

About 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine

4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine (PubChem CID 22417877) has the molecular formula C21H15F2N3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine
PubChem CID22417877
Molecular FormulaC21H15F2N3
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine
SMILESNc1ccc2nc(-c3ccccc3)cc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C21H15F2N3/c22-17-8-7-15(11-18(17)23)25-21-12-20(13-4-2-1-3-5-13)26-19-9-6-14(24)10-16(19)21/h1-12H,24H2,(H,25,26)
InChIKeyBFHDIFIBCIIWMY-UHFFFAOYSA-N
XLogP5.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine (CID 22417877) is 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine is Nc1ccc2nc(-c3ccccc3)cc(Nc3ccc(F)c(F)c3)c2c1.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine?
The InChIKey is BFHDIFIBCIIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3/c22-17-8-7-15(11-18(17)23)25-21-12-20(13-4-2-1-3-5-13)26-19-9-6-14(24)10-16(19)21/h1-12H,24H2,(H,25,26).
What are the key properties of 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine?
4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine has a molecular weight of 347.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-2-phenylquinoline-4,6-diamine is sourced from PubChem (CID 22417877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).