3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C10H10F3NO3 — CID 2768460

IUPAC3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKeyCMNPXOOSNAGXEE-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 2768460) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID2768460
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKeyCMNPXOOSNAGXEE-UHFFFAOYSA-N
XLogP2.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 2768460) is 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid is NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is CMNPXOOSNAGXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16).
What are the key properties of 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 249.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 2768460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).