2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid

C12H15FN2O3 — CID 43442693

IUPAC2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
SMILESCc1ccc(NC(=O)CN(C)CC(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-8-3-4-9(5-10(8)13)14-11(16)6-15(2)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKVNNLNZLJFCLMI-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.09
Rot. Bonds5

About 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 43442693) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
PubChem CID43442693
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
SMILESCc1ccc(NC(=O)CN(C)CC(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-8-3-4-9(5-10(8)13)14-11(16)6-15(2)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKVNNLNZLJFCLMI-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetate
CID 60660462
N-(3-fluoro-4-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683583
N-(3-fluoro-4-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964620
N-(3-fluoro-4-methylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 40714282
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
2-[cyclopropyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834048
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9045618
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729092
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid (CID 43442693) is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid is Cc1ccc(NC(=O)CN(C)CC(=O)O)cc1F.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is KVNNLNZLJFCLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8-3-4-9(5-10(8)13)14-11(16)6-15(2)7-12(17)18/h3-5H,6-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 254.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 43442693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).