6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine

C21H15F3N4O — CID 11246461

IUPAC6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
SMILESCc1cccnc1-c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nncc2c1
InChIInChI=1S/C21H15F3N4O/c1-13-3-2-10-25-19(13)14-4-9-18-15(11-14)12-26-28-20(18)27-16-5-7-17(8-6-16)29-21(22,23)24/h2-12H,1H3,(H,27,28)
InChIKeySSXXOEKXKYJZAN-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.64
Rot. Bonds4

About 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine

6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine (PubChem CID 11246461) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
PubChem CID11246461
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
SMILESCc1cccnc1-c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nncc2c1
InChIInChI=1S/C21H15F3N4O/c1-13-3-2-10-25-19(13)14-4-9-18-15(11-14)12-26-28-20(18)27-16-5-7-17(8-6-16)29-21(22,23)24/h2-12H,1H3,(H,27,28)
InChIKeySSXXOEKXKYJZAN-UHFFFAOYSA-N
XLogP5.64
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The IUPAC name of 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine (CID 11246461) is 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine.
What is the SMILES notation for 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The canonical SMILES for 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine is Cc1cccnc1-c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nncc2c1.
What is the InChIKey of 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The InChIKey is SSXXOEKXKYJZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-13-3-2-10-25-19(13)14-4-9-18-15(11-14)12-26-28-20(18)27-16-5-7-17(8-6-16)29-21(22,23)24/h2-12H,1H3,(H,27,28).
What are the key properties of 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine has a molecular weight of 396.37 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine is sourced from PubChem (CID 11246461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).