4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one

C14H8F3N3O — CID 70976266

IUPAC4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccnc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)11-7-8(5-6-18-11)12-9-3-1-2-4-10(9)13(21)20-19-12/h1-7H,(H,20,21)
InChIKeyLYDHRXZUEVPYCN-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.00
Rot. Bonds1

About 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one

4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one (PubChem CID 70976266) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one
PubChem CID70976266
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccnc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)11-7-8(5-6-18-11)12-9-3-1-2-4-10(9)13(21)20-19-12/h1-7H,(H,20,21)
InChIKeyLYDHRXZUEVPYCN-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one (CID 70976266) is 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccnc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one?
The InChIKey is LYDHRXZUEVPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-14(16,17)11-7-8(5-6-18-11)12-9-3-1-2-4-10(9)13(21)20-19-12/h1-7H,(H,20,21).
What are the key properties of 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one?
4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one has a molecular weight of 291.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-4-pyridinyl]-2H-phthalazin-1-one is sourced from PubChem (CID 70976266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).