3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid

C13H11F3N2O3 — CID 106536337

IUPAC3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid
SMILESCC(Nc1nccc2ccc(O)cc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-12(11(20)21,13(14,15)16)18-10-9-6-8(19)3-2-7(9)4-5-17-10/h2-6,19H,1H3,(H,17,18)(H,20,21)
InChIKeyDUOXCBQRWJDRLG-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.76
Rot. Bonds3

About 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid (PubChem CID 106536337) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid
PubChem CID106536337
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid
SMILESCC(Nc1nccc2ccc(O)cc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-12(11(20)21,13(14,15)16)18-10-9-6-8(19)3-2-7(9)4-5-17-10/h2-6,19H,1H3,(H,17,18)(H,20,21)
InChIKeyDUOXCBQRWJDRLG-UHFFFAOYSA-N
XLogP2.76
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid (CID 106536337) is 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid is CC(Nc1nccc2ccc(O)cc12)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid?
The InChIKey is DUOXCBQRWJDRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-12(11(20)21,13(14,15)16)18-10-9-6-8(19)3-2-7(9)4-5-17-10/h2-6,19H,1H3,(H,17,18)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 106536337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).