4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine

C22H17F2N3 — CID 67528874

IUPAC4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine
SMILESCc1cc(F)ccc1-c1cccc2c(N)nnc(-c3ccc(F)cc3C)c12
InChIInChI=1S/C22H17F2N3/c1-12-10-14(23)6-8-16(12)18-4-3-5-19-20(18)21(26-27-22(19)25)17-9-7-15(24)11-13(17)2/h3-11H,1-2H3,(H2,25,27)
InChIKeyQZJVHVFIIDVLNL-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.44
Rot. Bonds2

About 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine

4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine (PubChem CID 67528874) has the molecular formula C22H17F2N3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine
PubChem CID67528874
Molecular FormulaC22H17F2N3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine
SMILESCc1cc(F)ccc1-c1cccc2c(N)nnc(-c3ccc(F)cc3C)c12
InChIInChI=1S/C22H17F2N3/c1-12-10-14(23)6-8-16(12)18-4-3-5-19-20(18)21(26-27-22(19)25)17-9-7-15(24)11-13(17)2/h3-11H,1-2H3,(H2,25,27)
InChIKeyQZJVHVFIIDVLNL-UHFFFAOYSA-N
XLogP5.44
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine?
The IUPAC name of 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine (CID 67528874) is 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine?
The canonical SMILES for 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine is Cc1cc(F)ccc1-c1cccc2c(N)nnc(-c3ccc(F)cc3C)c12.
What is the InChIKey of 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine?
The InChIKey is QZJVHVFIIDVLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3/c1-12-10-14(23)6-8-16(12)18-4-3-5-19-20(18)21(26-27-22(19)25)17-9-7-15(24)11-13(17)2/h3-11H,1-2H3,(H2,25,27).
What are the key properties of 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine?
4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine has a molecular weight of 361.40 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluoro-2-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 67528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).