6-[difluoro-(4-methylphenyl)methyl]phenanthridine

C21H15F2N — CID 132529076

IUPAC6-[difluoro-(4-methylphenyl)methyl]phenanthridine
SMILESCc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H15F2N/c1-14-10-12-15(13-11-14)21(22,23)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)24-20/h2-13H,1H3
InChIKeyXCQBMMSSPFWXDM-UHFFFAOYSA-N
MW319.35 g/mol
LogP5.84
Rot. Bonds2

About 6-[difluoro-(4-methylphenyl)methyl]phenanthridine

6-[difluoro-(4-methylphenyl)methyl]phenanthridine (PubChem CID 132529076) has the molecular formula C21H15F2N and a molecular weight of 319.35 g/mol. Its IUPAC name is 6-[difluoro-(4-methylphenyl)methyl]phenanthridine.

Molecular Properties

Compound Name6-[difluoro-(4-methylphenyl)methyl]phenanthridine
PubChem CID132529076
Molecular FormulaC21H15F2N
Molecular Weight319.35 g/mol
Exact Mass319.12
IUPAC Name6-[difluoro-(4-methylphenyl)methyl]phenanthridine
SMILESCc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H15F2N/c1-14-10-12-15(13-11-14)21(22,23)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)24-20/h2-13H,1H3
InChIKeyXCQBMMSSPFWXDM-UHFFFAOYSA-N
XLogP5.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.35
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-[difluoro-(4-methylphenyl)methyl]phenanthridine?
The IUPAC name of 6-[difluoro-(4-methylphenyl)methyl]phenanthridine (CID 132529076) is 6-[difluoro-(4-methylphenyl)methyl]phenanthridine.
What is the SMILES notation for 6-[difluoro-(4-methylphenyl)methyl]phenanthridine?
The canonical SMILES for 6-[difluoro-(4-methylphenyl)methyl]phenanthridine is Cc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 6-[difluoro-(4-methylphenyl)methyl]phenanthridine?
The InChIKey is XCQBMMSSPFWXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N/c1-14-10-12-15(13-11-14)21(22,23)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)24-20/h2-13H,1H3.
What are the key properties of 6-[difluoro-(4-methylphenyl)methyl]phenanthridine?
6-[difluoro-(4-methylphenyl)methyl]phenanthridine has a molecular weight of 319.35 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-(4-methylphenyl)methyl]phenanthridine is sourced from PubChem (CID 132529076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).