6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine

C17H14F3NO2 — CID 71037206

IUPAC6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine
SMILESCC(C)Oc1nc2cc(OC(F)(F)F)ccc2c2ccccc12
InChIInChI=1S/C17H14F3NO2/c1-10(2)22-16-14-6-4-3-5-12(14)13-8-7-11(9-15(13)21-16)23-17(18,19)20/h3-10H,1-2H3
InChIKeyJZPKEQQBZOTLIG-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.07
Rot. Bonds3

About 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine

6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine (PubChem CID 71037206) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine.

Molecular Properties

Compound Name6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine
PubChem CID71037206
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine
SMILESCC(C)Oc1nc2cc(OC(F)(F)F)ccc2c2ccccc12
InChIInChI=1S/C17H14F3NO2/c1-10(2)22-16-14-6-4-3-5-12(14)13-8-7-11(9-15(13)21-16)23-17(18,19)20/h3-10H,1-2H3
InChIKeyJZPKEQQBZOTLIG-UHFFFAOYSA-N
XLogP5.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
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 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine?
The IUPAC name of 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine (CID 71037206) is 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine.
What is the SMILES notation for 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine?
The canonical SMILES for 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine is CC(C)Oc1nc2cc(OC(F)(F)F)ccc2c2ccccc12.
What is the InChIKey of 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine?
The InChIKey is JZPKEQQBZOTLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-10(2)22-16-14-6-4-3-5-12(14)13-8-7-11(9-15(13)21-16)23-17(18,19)20/h3-10H,1-2H3.
What are the key properties of 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine?
6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine has a molecular weight of 321.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-3-(trifluoromethoxy)phenanthridine is sourced from PubChem (CID 71037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).