2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid

C10H10F3NO3 — CID 18700112

IUPAC2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid
SMILESNc1ccc(CC(=O)O)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)5-17-8-4-7(14)2-1-6(8)3-9(15)16/h1-2,4H,3,5,14H2,(H,15,16)
InChIKeyNMBNHPDKZXPNLB-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.84
Rot. Bonds4

About 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid

2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid (PubChem CID 18700112) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid
PubChem CID18700112
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid
SMILESNc1ccc(CC(=O)O)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)5-17-8-4-7(14)2-1-6(8)3-9(15)16/h1-2,4H,3,5,14H2,(H,15,16)
InChIKeyNMBNHPDKZXPNLB-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid (CID 18700112) is 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid is Nc1ccc(CC(=O)O)c(OCC(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid?
The InChIKey is NMBNHPDKZXPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)5-17-8-4-7(14)2-1-6(8)3-9(15)16/h1-2,4H,3,5,14H2,(H,15,16).
What are the key properties of 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid?
2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid has a molecular weight of 249.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetic acid is sourced from PubChem (CID 18700112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).