N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine

C21H14ClF2N3O — CID 5292026

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H14ClF2N3O/c22-21(23,24)28-16-12-10-15(11-13-16)25-20-18-9-5-4-8-17(18)19(26-27-20)14-6-2-1-3-7-14/h1-13H,(H,25,27)
InChIKeyDDFWAYKUWUQIQL-UHFFFAOYSA-N
MW397.81 g/mol
LogP6.21
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 5292026) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID5292026
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H14ClF2N3O/c22-21(23,24)28-16-12-10-15(11-13-16)25-20-18-9-5-4-8-17(18)19(26-27-20)14-6-2-1-3-7-14/h1-13H,(H,25,27)
InChIKeyDDFWAYKUWUQIQL-UHFFFAOYSA-N
XLogP6.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine (CID 5292026) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine is FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is DDFWAYKUWUQIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c22-21(23,24)28-16-12-10-15(11-13-16)25-20-18-9-5-4-8-17(18)19(26-27-20)14-6-2-1-3-7-14/h1-13H,(H,25,27).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 397.81 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 5292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).