2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid

C12H15ClFNO3 — CID 72837870

IUPAC2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid
SMILESCOCCN(C)C(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3/c1-15(5-6-18-2)11(12(16)17)8-3-4-10(14)9(13)7-8/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyQQEUTPXTIUNLIR-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.18
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid

2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid (PubChem CID 72837870) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid
PubChem CID72837870
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid
SMILESCOCCN(C)C(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3/c1-15(5-6-18-2)11(12(16)17)8-3-4-10(14)9(13)7-8/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyQQEUTPXTIUNLIR-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-(3-chloro-4-fluorophenyl)acetic acid
CID 2773727
2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
Clopidogrel endo thiol metabolite
CID 165361851
1-Piperazineacetic acid, alpha-(p-chlorophenyl)-4-methyl-, ethyl ester
CID 202139
2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 3564185
2-(4-Chlorophenyl)-2-(morpholin-4-yl)acetic acid
CID 6484114
2-(4-Chlorophenyl)-2-(methylamino)acetic acid
CID 10856486
2-(Dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 22016552
2-(2-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 24258980
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)aceticacid
CID 25775376
(4-Fluoro-3-methylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 46984814
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid (CID 72837870) is 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid is COCCN(C)C(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid?
The InChIKey is QQEUTPXTIUNLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-15(5-6-18-2)11(12(16)17)8-3-4-10(14)9(13)7-8/h3-4,7,11H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid?
2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid has a molecular weight of 275.71 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid is sourced from PubChem (CID 72837870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).