2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

C12H13F4NO3 — CID 107480946

IUPAC2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)CC(F)(F)F)cc1F
InChIInChI=1S/C12H13F4NO3/c13-10-5-8(1-2-9(10)11(19)20)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20)
InChIKeyQLPOSUBEUBMFPR-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.88
Rot. Bonds6

About 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (PubChem CID 107480946) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
PubChem CID107480946
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Name2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)CC(F)(F)F)cc1F
InChIInChI=1S/C12H13F4NO3/c13-10-5-8(1-2-9(10)11(19)20)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20)
InChIKeyQLPOSUBEUBMFPR-UHFFFAOYSA-N
XLogP1.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113341314
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
2-[(4-ethylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864838
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-3-carboxylic acid
CID 114198835
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
2-[(2,5-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864964
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
CID 106699221

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (CID 107480946) is 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCO)CC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The InChIKey is QLPOSUBEUBMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c13-10-5-8(1-2-9(10)11(19)20)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20).
What are the key properties of 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid has a molecular weight of 295.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107480946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).