4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one

C16H11F3N2O — CID 890123

IUPAC4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c1-10-13-7-2-3-8-14(13)15(22)21(20-10)12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3
InChIKeyUCVRZZHKQSQIHX-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.71
Rot. Bonds1

About 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one

4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 890123) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID890123
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c1-10-13-7-2-3-8-14(13)15(22)21(20-10)12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3
InChIKeyUCVRZZHKQSQIHX-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one (CID 890123) is 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one is Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is UCVRZZHKQSQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-10-13-7-2-3-8-14(13)15(22)21(20-10)12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3.
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 890123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).