2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H11ClF3NO4 — CID 79265064

IUPAC2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C12H11ClF3NO4/c13-8-2-1-3-9(4-8)21-6-10(18)17(5-11(19)20)7-12(14,15)16/h1-4H,5-7H2,(H,19,20)
InChIKeyBDPYUEDALDGTEK-UHFFFAOYSA-N
MW325.67 g/mol
LogP2.19
Rot. Bonds6

About 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265064) has the molecular formula C12H11ClF3NO4 and a molecular weight of 325.67 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265064
Molecular FormulaC12H11ClF3NO4
Molecular Weight325.67 g/mol
Exact Mass325.03
IUPAC Name2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C12H11ClF3NO4/c13-8-2-1-3-9(4-8)21-6-10(18)17(5-11(19)20)7-12(14,15)16/h1-4H,5-7H2,(H,19,20)
InChIKeyBDPYUEDALDGTEK-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265254
N-(2-bromoethyl)-2-(3-chlorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492685
3-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103857303
2-[[2-(2-fluorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265053
2-[(3-chlorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258723
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
N-(2,2-dimethylpropyl)-2-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531141
2-[ethyl-[2-(3-ethylphenoxy)acetyl]amino]acetic acid
CID 54900937
2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid
CID 79256898
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024
2-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573280
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265064) is 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BDPYUEDALDGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4/c13-8-2-1-3-9(4-8)21-6-10(18)17(5-11(19)20)7-12(14,15)16/h1-4H,5-7H2,(H,19,20).
What are the key properties of 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 325.67 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).