N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine

C21H14BrF3N4 — CID 6419396

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29)
InChIKeyBZGHPHUNZKSCKZ-UHFFFAOYSA-N
MW459.27 g/mol
LogP6.14
Rot. Bonds4

About N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine

N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 6419396) has the molecular formula C21H14BrF3N4 and a molecular weight of 459.27 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID6419396
Molecular FormulaC21H14BrF3N4
Molecular Weight459.27 g/mol
Exact Mass458.04
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29)
InChIKeyBZGHPHUNZKSCKZ-UHFFFAOYSA-N
XLogP6.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.27
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419386
1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419387
N-(4-tert-butylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419388
N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419389
N-(3,5-dimethylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419394
4-(isoquinolin-5-yl)-N-m-tolylphthalazin-1-amine
CID 44409436
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419395
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419397
N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46856170
(2-Fluoro-4-methylphenyl)-(4-isoquinolin-5-ylphthalazin-1-yl)amine
CID 44409105
N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6918616
4-(4-bromophenyl)-N-(2-chloro-3-pyridinyl)phthalazin-1-amine
CID 71477508

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 6419396) is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is FC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is BZGHPHUNZKSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 459.27 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6419396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).