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

C21H14ClF3N4 — CID 6419395

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C21H14ClF3N4/c22-18-6-5-14(12-17(18)21(23,24)25)27-20-16-4-2-1-3-15(16)19(28-29-20)11-13-7-9-26-10-8-13/h1-10,12H,11H2,(H,27,29)
InChIKeyONVYCEKKOOSVPA-UHFFFAOYSA-N
MW414.82 g/mol
LogP6.03
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 6419395) has the molecular formula C21H14ClF3N4 and a molecular weight of 414.82 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID6419395
Molecular FormulaC21H14ClF3N4
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C21H14ClF3N4/c22-18-6-5-14(12-17(18)21(23,24)25)27-20-16-4-2-1-3-15(16)19(28-29-20)11-13-7-9-26-10-8-13/h1-10,12H,11H2,(H,27,29)
InChIKeyONVYCEKKOOSVPA-UHFFFAOYSA-N
XLogP6.03
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 6419395) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is ONVYCEKKOOSVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4/c22-18-6-5-14(12-17(18)21(23,24)25)27-20-16-4-2-1-3-15(16)19(28-29-20)11-13-7-9-26-10-8-13/h1-10,12H,11H2,(H,27,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 414.82 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).