3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid

C12H10F3N3O2 — CID 79798204

IUPAC3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid
SMILESCC(Nc1nncc2ccccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-11(10(19)20,12(13,14)15)17-9-8-5-3-2-4-7(8)6-16-18-9/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyVUSMCWITUHUDPR-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.45
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid (PubChem CID 79798204) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid
PubChem CID79798204
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid
SMILESCC(Nc1nncc2ccccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-11(10(19)20,12(13,14)15)17-9-8-5-3-2-4-7(8)6-16-18-9/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyVUSMCWITUHUDPR-UHFFFAOYSA-N
XLogP2.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(phthalazin-1-ylamino)pentanoic acid
CID 43619317
2-(phthalazin-1-ylamino)acetamide
CID 43395562
3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid
CID 79790688
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid
CID 79798021
2-[(3,6-dimethylpyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798710
N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
CID 114010824
2-(phthalazin-1-ylamino)ethanol
CID 2065587
N-(2,2-difluoroethyl)phthalazin-1-amine
CID 115407622
N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
CID 79563207

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid (CID 79798204) is 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid is CC(Nc1nncc2ccccc12)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid?
The InChIKey is VUSMCWITUHUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-11(10(19)20,12(13,14)15)17-9-8-5-3-2-4-7(8)6-16-18-9/h2-6H,1H3,(H,17,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid has a molecular weight of 285.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(phthalazin-1-ylamino)propanoic acid is sourced from PubChem (CID 79798204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).