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

C21H14F4N4 — CID 6419397

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4/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)
InChIKeyFZROGUOMLPOFBV-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.52
Rot. Bonds4

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

N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 6419397) has the molecular formula C21H14F4N4 and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID6419397
Molecular FormulaC21H14F4N4
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4/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)
InChIKeyFZROGUOMLPOFBV-UHFFFAOYSA-N
XLogP5.52
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 6419397) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is Fc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is FZROGUOMLPOFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4/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-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 398.36 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6419397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).