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

C12H16ClFN2O3 — CID 119913197

IUPAC2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccccc1F.Cl
InChIInChI=1S/C12H15FN2O3.ClH/c1-8(12(17)18)15(2)7-11(16)14-10-6-4-3-5-9(10)13;/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18);1H
InChIKeyIHSLYLAKVCZDIZ-UHFFFAOYSA-N
MW290.72 g/mol
LogP1.59
Rot. Bonds5

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

2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913197) has the molecular formula C12H16ClFN2O3 and a molecular weight of 290.72 g/mol. Its IUPAC name is 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913197
Molecular FormulaC12H16ClFN2O3
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC Name2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccccc1F.Cl
InChIInChI=1S/C12H15FN2O3.ClH/c1-8(12(17)18)15(2)7-11(16)14-10-6-4-3-5-9(10)13;/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18);1H
InChIKeyIHSLYLAKVCZDIZ-UHFFFAOYSA-N
XLogP1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
N-(2-fluorophenyl)-2-[methyl-[1-(4-methylphenyl)ethyl]amino]acetamide
CID 78880353
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987825
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338
2-[methyl-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 119913186
2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912885
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119913197) is 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1ccccc1F.Cl.
What is the InChIKey of 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is IHSLYLAKVCZDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3.ClH/c1-8(12(17)18)15(2)7-11(16)14-10-6-4-3-5-9(10)13;/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18);1H.
What are the key properties of 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 290.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).