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

C22H15F3N2O — CID 6404481

IUPAC1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(14-16)28-21-19-12-5-4-11-18(19)20(26-27-21)13-15-7-2-1-3-8-15/h1-12,14H,13H2
InChIKeyZGJFZCYOGIFJII-UHFFFAOYSA-N
MW380.37 g/mol
LogP6.03
Rot. Bonds4

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

1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine (PubChem CID 6404481) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
PubChem CID6404481
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(14-16)28-21-19-12-5-4-11-18(19)20(26-27-21)13-15-7-2-1-3-8-15/h1-12,14H,13H2
InChIKeyZGJFZCYOGIFJII-UHFFFAOYSA-N
XLogP6.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol
CID 22741973
3-phenyl-6-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazine
CID 6415102
6-benzyl-2-(trifluoromethyl)phenanthridine
CID 154722161
[5,6-dimethyl-3-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]methanamine
CID 61096219
N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 135268190
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine
CID 20875744
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
3-[3-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]cinnoline-4-carboxamide
CID 168803266
1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanamine
CID 91170353
N,N-dimethyl-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 142071235

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The IUPAC name of 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine (CID 6404481) is 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine.
What is the SMILES notation for 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The canonical SMILES for 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine is FC(F)(F)c1cccc(Oc2nnc(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The InChIKey is ZGJFZCYOGIFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)16-9-6-10-17(14-16)28-21-19-12-5-4-11-18(19)20(26-27-21)13-15-7-2-1-3-8-15/h1-12,14H,13H2.
What are the key properties of 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine?
1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine has a molecular weight of 380.37 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine is sourced from PubChem (CID 6404481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).