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

C21H12F4N2O — CID 2241081

IUPAC1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C21H12F4N2O/c22-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)20(27-26-19)28-16-5-3-4-14(12-16)21(23,24)25/h1-12H
InChIKeyNHBMCFBXDPPTIL-UHFFFAOYSA-N
MW384.33 g/mol
LogP6.25
Rot. Bonds3

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

1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine (PubChem CID 2241081) has the molecular formula C21H12F4N2O and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
PubChem CID2241081
Molecular FormulaC21H12F4N2O
Molecular Weight384.33 g/mol
Exact Mass384.09
IUPAC Name1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESFc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C21H12F4N2O/c22-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)20(27-26-19)28-16-5-3-4-14(12-16)21(23,24)25/h1-12H
InChIKeyNHBMCFBXDPPTIL-UHFFFAOYSA-N
XLogP6.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine (CID 2241081) is 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine is Fc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The InChIKey is NHBMCFBXDPPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O/c22-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)20(27-26-19)28-16-5-3-4-14(12-16)21(23,24)25/h1-12H.
What are the key properties of 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine has a molecular weight of 384.33 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine is sourced from PubChem (CID 2241081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).