2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C12H15Cl2FN2O3 — CID 119913739

IUPAC2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C12H14ClFN2O3.ClH/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(14)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19);1H
InChIKeySDJKSVPPAIFWRD-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.24
Rot. Bonds5

About 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913739) has the molecular formula C12H15Cl2FN2O3 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913739
Molecular FormulaC12H15Cl2FN2O3
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Name2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C12H14ClFN2O3.ClH/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(14)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19);1H
InChIKeySDJKSVPPAIFWRD-UHFFFAOYSA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 116652730
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912912
N-(2-chloro-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 60852332
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
N-(2-chloro-4-fluorophenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]acetamide
CID 62015284
N-(2-chloro-4-fluorophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797671
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119913739) is 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1ccc(F)cc1Cl.Cl.
What is the InChIKey of 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is SDJKSVPPAIFWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3.ClH/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(14)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19);1H.
What are the key properties of 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 325.17 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).