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

C12H14ClFN2O3 — CID 62638871

IUPAC2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O3/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYUDYSUJUJIVHKH-UHFFFAOYSA-N
MW288.71 g/mol
LogP1.82
Rot. Bonds5

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

2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 62638871) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID62638871
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O3/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYUDYSUJUJIVHKH-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
(3S)-N-(4-chloro-2-fluorophenyl)-3-phenylbutanamide
CID 7774548
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 62638871) is 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is YUDYSUJUJIVHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-7(12(18)19)16(2)6-11(17)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 288.71 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 62638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).