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

C12H17FN2O2 — CID 63695246

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyBRPJJHSRLVHZDV-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.52
Rot. Bonds5

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

4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid (PubChem CID 63695246) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
PubChem CID63695246
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyBRPJJHSRLVHZDV-UHFFFAOYSA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid (CID 63695246) is 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid is CN(C)CCN(C)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The InChIKey is BRPJJHSRLVHZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.52, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 63695246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).