2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid

C10H10F3NO3 — CID 103303047

IUPAC2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO3/c11-6-2-8(13)7(12)1-5(6)9(14)3-17-4-10(15)16/h1-2,9H,3-4,14H2,(H,15,16)
InChIKeyYPKILAOSJUTMAS-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.20
Rot. Bonds5

About 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid

2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid (PubChem CID 103303047) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid
PubChem CID103303047
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO3/c11-6-2-8(13)7(12)1-5(6)9(14)3-17-4-10(15)16/h1-2,9H,3-4,14H2,(H,15,16)
InChIKeyYPKILAOSJUTMAS-UHFFFAOYSA-N
XLogP1.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-Amino-2-phenylethyl) acetate
CID 14554058
Methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 20668597
methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 53231905
ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 54158235
ethyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
CID 54190469
methyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
CID 57055796
(2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropionic acid methyl ester
CID 57167178
2-Amino-2-(4-fluorophenyl)ethanol;2,2,2-trifluoroacetic acid
CID 67821350
2-Amino-2-(4-fluorophenyl)ethyl 2,2,2-trifluoroacetate
CID 67821351
[(1S)-2-(2-ethoxy-2-oxoethoxy)-1-(3-fluorophenyl)ethyl]carbamic acid
CID 68705729
[(2S)-2-amino-3-(3,5-difluorophenyl)propyl] 2,2,2-trifluoroacetate
CID 69015268
[2-(2-Ethoxy-2-oxoethoxy)-1-(3-fluorophenyl)ethyl]carbamic acid
CID 77541833

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid?
The IUPAC name of 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid (CID 103303047) is 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid is NC(COCC(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid?
The InChIKey is YPKILAOSJUTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-6-2-8(13)7(12)1-5(6)9(14)3-17-4-10(15)16/h1-2,9H,3-4,14H2,(H,15,16).
What are the key properties of 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid?
2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid has a molecular weight of 249.19 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid is sourced from PubChem (CID 103303047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).