2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline

C22H18FN3O — CID 68975869

IUPAC2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(c2ccccc2N)c2nncc3c(F)cccc23)cc1
InChIInChI=1S/C22H18FN3O/c1-27-15-11-9-14(10-12-15)21(17-5-2-3-8-20(17)24)22-16-6-4-7-19(23)18(16)13-25-26-22/h2-13,21H,24H2,1H3
InChIKeyGDWNGBOALVKUKR-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.54
Rot. Bonds4

About 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline

2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline (PubChem CID 68975869) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline
PubChem CID68975869
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(c2ccccc2N)c2nncc3c(F)cccc23)cc1
InChIInChI=1S/C22H18FN3O/c1-27-15-11-9-14(10-12-15)21(17-5-2-3-8-20(17)24)22-16-6-4-7-19(23)18(16)13-25-26-22/h2-13,21H,24H2,1H3
InChIKeyGDWNGBOALVKUKR-UHFFFAOYSA-N
XLogP4.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline (CID 68975869) is 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(c2ccccc2N)c2nncc3c(F)cccc23)cc1.
What is the InChIKey of 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline?
The InChIKey is GDWNGBOALVKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-27-15-11-9-14(10-12-15)21(17-5-2-3-8-20(17)24)22-16-6-4-7-19(23)18(16)13-25-26-22/h2-13,21H,24H2,1H3.
What are the key properties of 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline?
2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline has a molecular weight of 359.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorophthalazin-1-yl)-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 68975869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).