4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid

C12H16F2N2O2 — CID 107935744

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-15(2)6-7-16(3)9-5-4-8(12(17)18)10(13)11(9)14/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyJSRCKZAWGQPEAH-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.66
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid

4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid (PubChem CID 107935744) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
PubChem CID107935744
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-15(2)6-7-16(3)9-5-4-8(12(17)18)10(13)11(9)14/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyJSRCKZAWGQPEAH-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 107935617
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 107935631
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid (CID 107935744) is 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid is CN(C)CCN(C)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid?
The InChIKey is JSRCKZAWGQPEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-15(2)6-7-16(3)9-5-4-8(12(17)18)10(13)11(9)14/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid?
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).