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

C19H15F3N2O2 — CID 66675461

IUPAC4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)(F)F)nncc2c1
InChIInChI=1S/C19H15F3N2O2/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)11(2)19(20,21)22/h3-9,11H,1-2H3,(H,25,26)
InChIKeyPONTXQNTQULMCE-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.97
Rot. Bonds3

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

4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid (PubChem CID 66675461) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid
PubChem CID66675461
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)(F)F)nncc2c1
InChIInChI=1S/C19H15F3N2O2/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)11(2)19(20,21)22/h3-9,11H,1-2H3,(H,25,26)
InChIKeyPONTXQNTQULMCE-UHFFFAOYSA-N
XLogP4.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid (CID 66675461) is 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)(F)F)nncc2c1.
What is the InChIKey of 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid?
The InChIKey is PONTXQNTQULMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)11(2)19(20,21)22/h3-9,11H,1-2H3,(H,25,26).
What are the key properties of 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid?
4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid has a molecular weight of 360.34 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid is sourced from PubChem (CID 66675461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).