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

C21H15F2NO — CID 132529069

IUPAC6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine
SMILESCOc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H15F2NO/c1-25-15-12-10-14(11-13-15)21(22,23)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)24-20/h2-13H,1H3
InChIKeyZSYDCZXMVUGJLC-UHFFFAOYSA-N
MW335.35 g/mol
LogP5.54
Rot. Bonds3

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

6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine (PubChem CID 132529069) has the molecular formula C21H15F2NO and a molecular weight of 335.35 g/mol. Its IUPAC name is 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine.

Molecular Properties

Compound Name6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine
PubChem CID132529069
Molecular FormulaC21H15F2NO
Molecular Weight335.35 g/mol
Exact Mass335.11
IUPAC Name6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine
SMILESCOc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H15F2NO/c1-25-15-12-10-14(11-13-15)21(22,23)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)24-20/h2-13H,1H3
InChIKeyZSYDCZXMVUGJLC-UHFFFAOYSA-N
XLogP5.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.35
LogP ≤ 55.54
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 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine?
The IUPAC name of 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine (CID 132529069) is 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine.
What is the SMILES notation for 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine?
The canonical SMILES for 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine is COc1ccc(C(F)(F)c2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine?
The InChIKey is ZSYDCZXMVUGJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO/c1-25-15-12-10-14(11-13-15)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-methoxyphenyl)methyl]phenanthridine?
6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine has a molecular weight of 335.35 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-(4-methoxyphenyl)methyl]phenanthridine is sourced from PubChem (CID 132529069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).