1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine

C21H13F3N2O — CID 6413021

IUPAC1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)15-9-6-10-16(13-15)27-20-18-12-5-4-11-17(18)19(25-26-20)14-7-2-1-3-8-14/h1-13H
InChIKeyVAKBICSGFMGSBO-UHFFFAOYSA-N
MW366.34 g/mol
LogP6.11
Rot. Bonds3

About 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine

1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine (PubChem CID 6413021) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine.

Molecular Properties

Compound Name1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
PubChem CID6413021
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)15-9-6-10-16(13-15)27-20-18-12-5-4-11-17(18)19(25-26-20)14-7-2-1-3-8-14/h1-13H
InChIKeyVAKBICSGFMGSBO-UHFFFAOYSA-N
XLogP6.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The IUPAC name of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine (CID 6413021) is 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine.
What is the SMILES notation for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The canonical SMILES for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine is FC(F)(F)c1cccc(Oc2nnc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The InChIKey is VAKBICSGFMGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-21(23,24)15-9-6-10-16(13-15)27-20-18-12-5-4-11-17(18)19(25-26-20)14-7-2-1-3-8-14/h1-13H.
What are the key properties of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine has a molecular weight of 366.34 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine is sourced from PubChem (CID 6413021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).