3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid

C13H11F3N2O2 — CID 117457491

IUPAC3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid
SMILESNCC(C(=O)O)c1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)11-6-18-5-8-3-7(1-2-9(8)11)10(4-17)12(19)20/h1-3,5-6,10H,4,17H2,(H,19,20)
InChIKeyORWDFOYHKUMOPX-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.38
Rot. Bonds3

About 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid

3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid (PubChem CID 117457491) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid
PubChem CID117457491
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid
SMILESNCC(C(=O)O)c1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)11-6-18-5-8-3-7(1-2-9(8)11)10(4-17)12(19)20/h1-3,5-6,10H,4,17H2,(H,19,20)
InChIKeyORWDFOYHKUMOPX-UHFFFAOYSA-N
XLogP2.38
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid (CID 117457491) is 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid is NCC(C(=O)O)c1ccc2c(C(F)(F)F)cncc2c1.
What is the InChIKey of 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid?
The InChIKey is ORWDFOYHKUMOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)11-6-18-5-8-3-7(1-2-9(8)11)10(4-17)12(19)20/h1-3,5-6,10H,4,17H2,(H,19,20).
What are the key properties of 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid?
3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid has a molecular weight of 284.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 117457491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).