3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid

C19H16F2N2O2 — CID 68852872

IUPAC3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)F)nncc2c1
InChIInChI=1S/C19H16F2N2O2/c1-10-3-4-13(19(24)25)8-16(10)12-5-6-15-14(7-12)9-22-23-17(15)11(2)18(20)21/h3-9,11,18H,1-2H3,(H,24,25)
InChIKeyTZXWHQAHPLOPRB-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.67
Rot. Bonds4

About 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid

3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid (PubChem CID 68852872) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid
PubChem CID68852872
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)F)nncc2c1
InChIInChI=1S/C19H16F2N2O2/c1-10-3-4-13(19(24)25)8-16(10)12-5-6-15-14(7-12)9-22-23-17(15)11(2)18(20)21/h3-9,11,18H,1-2H3,(H,24,25)
InChIKeyTZXWHQAHPLOPRB-UHFFFAOYSA-N
XLogP4.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(8,8,11,11-Tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid
CID 10319494
4-[(3-Butylcinnolin-4-yl)methyl]benzoic acid
CID 18999072
Methyl 4-cinnolin-8-ylbenzoate
CID 177850983
4-Methyl-3-(1-(2-methyl-4-(trifluoromethylsulfonyl)phenyl)phthalazin-6-yl)benzoic acid
CID 66675194
Methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate
CID 66675243
Methyl 4-methyl-3-(1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl)benzoate
CID 66675245
Methyl 4-methyl-3-(1-(1,1,1-trifluoroprop-2-en-2-yl)phthalazin-6-yl)benzoate
CID 66675460
4-Methyl-3-(1-(1,1,1-trifluoropropan-2-yl)phthalazin-6-yl)benzoic acid
CID 66675461
2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
CID 66675642
2-[1-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
CID 66675737
4-Methyl-3-[1-(1,1,3-trifluoropropan-2-yl)phthalazin-6-yl]benzoic acid
CID 66675911
3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]phthalazin-6-yl]benzamide
CID 66685593

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid (CID 68852872) is 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(C(C)C(F)F)nncc2c1.
What is the InChIKey of 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid?
The InChIKey is TZXWHQAHPLOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-10-3-4-13(19(24)25)8-16(10)12-5-6-15-14(7-12)9-22-23-17(15)11(2)18(20)21/h3-9,11,18H,1-2H3,(H,24,25).
What are the key properties of 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid?
3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid has a molecular weight of 342.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoic acid is sourced from PubChem (CID 68852872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).