4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid

C12H15FN2O3 — CID 43375097

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-14(2)11(16)7-15(3)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyODAXLLXFMQNMJV-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.05
Rot. Bonds4

About 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid

4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid (PubChem CID 43375097) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
PubChem CID43375097
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-14(2)11(16)7-15(3)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyODAXLLXFMQNMJV-UHFFFAOYSA-N
XLogP1.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
2-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N,N-dimethylacetamide
CID 43375206
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
4-amino-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N,N-dimethylbenzamide
CID 63360563
2-[4-fluoro-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375135
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid (CID 43375097) is 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid is CN(C)C(=O)CN(C)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid?
The InChIKey is ODAXLLXFMQNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-14(2)11(16)7-15(3)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 43375097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).