2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid

C12H16F2N2O3 — CID 107478677

IUPAC2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)CC(F)F)c1C(=O)O
InChIInChI=1S/C12H16F2N2O3/c13-10(14)7-16(4-5-17)6-8-2-1-3-9(15)11(8)12(18)19/h1-3,10,17H,4-7,15H2,(H,18,19)
InChIKeyGSLFWZKUCRRFTN-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.03
Rot. Bonds7

About 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid

2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid (PubChem CID 107478677) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
PubChem CID107478677
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)CC(F)F)c1C(=O)O
InChIInChI=1S/C12H16F2N2O3/c13-10(14)7-16(4-5-17)6-8-2-1-3-9(15)11(8)12(18)19/h1-3,10,17H,4-7,15H2,(H,18,19)
InChIKeyGSLFWZKUCRRFTN-UHFFFAOYSA-N
XLogP1.03
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid (CID 107478677) is 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid is Nc1cccc(CN(CCO)CC(F)F)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The InChIKey is GSLFWZKUCRRFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c13-10(14)7-16(4-5-17)6-8-2-1-3-9(15)11(8)12(18)19/h1-3,10,17H,4-7,15H2,(H,18,19).
What are the key properties of 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid has a molecular weight of 274.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107478677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).