methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate

C20H17F3N2O2 — CID 66675245

IUPACmethyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)(F)F)nncc3c2)c1
InChIInChI=1S/C20H17F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10,12H,1-3H3
InChIKeyTXEALZHLJUWRSU-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.06
Rot. Bonds3

About methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate

methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate (PubChem CID 66675245) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate
PubChem CID66675245
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Namemethyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)(F)F)nncc3c2)c1
InChIInChI=1S/C20H17F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10,12H,1-3H3
InChIKeyTXEALZHLJUWRSU-UHFFFAOYSA-N
XLogP5.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate (CID 66675245) is methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate is COC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)(F)F)nncc3c2)c1.
What is the InChIKey of methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate?
The InChIKey is TXEALZHLJUWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10,12H,1-3H3.
What are the key properties of methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate?
methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate has a molecular weight of 374.36 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoate is sourced from PubChem (CID 66675245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).