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

C12H15F2NO3 — CID 107480825

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN(CCO)CC(F)F
InChIInChI=1S/C12H15F2NO3/c13-11(14)8-15(5-6-16)7-9-3-1-2-4-10(9)12(17)18/h1-4,11,16H,5-8H2,(H,17,18)
InChIKeyHHRGUXSAFHBGPE-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.44
Rot. Bonds7

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

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid (PubChem CID 107480825) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
PubChem CID107480825
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN(CCO)CC(F)F
InChIInChI=1S/C12H15F2NO3/c13-11(14)8-15(5-6-16)7-9-3-1-2-4-10(9)12(17)18/h1-4,11,16H,5-8H2,(H,17,18)
InChIKeyHHRGUXSAFHBGPE-UHFFFAOYSA-N
XLogP1.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
CID 107480863
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 107480838
methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 107478541
2-[2,2-difluoroethyl(quinolin-4-ylmethyl)amino]ethanol
CID 107485059
2-[(2-chloroquinolin-3-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107479153
N-[(2-bromophenyl)methyl]-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-methylacetamide
CID 107485107
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzamide
CID 107485874
2-[2,2-difluoroethyl-[(2,6-dimethylphenyl)methyl]amino]ethanol
CID 107485375
2-[(2-aminophenyl)methyl-(2,2-difluoroethyl)amino]acetamide
CID 54939184
1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 107481196
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzohydrazide
CID 107493149

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid (CID 107480825) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid is O=C(O)c1ccccc1CN(CCO)CC(F)F.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The InChIKey is HHRGUXSAFHBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-11(14)8-15(5-6-16)7-9-3-1-2-4-10(9)12(17)18/h1-4,11,16H,5-8H2,(H,17,18).
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107480825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).