2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13ClF3NO3 — CID 79258602

IUPAC2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCOc1ccccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H13ClF3NO3/c13-9-3-1-2-4-10(9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19)
InChIKeyQUAAMFQJYBJETP-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.67
Rot. Bonds7

About 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258602) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258602
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCOc1ccccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H13ClF3NO3/c13-9-3-1-2-4-10(9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19)
InChIKeyQUAAMFQJYBJETP-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
2-[2-(2-chlorophenoxy)ethyl-propylamino]acetic acid
CID 54899208
2-[2-(4-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258503
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964900
2-[2-(2-ethoxyphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864883
2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258611
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949715
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258602) is 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CCOc1ccccc1Cl)CC(F)(F)F.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QUAAMFQJYBJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c13-9-3-1-2-4-10(9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19).
What are the key properties of 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.69 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).