2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid

C12H15F2NO4 — CID 106178233

IUPAC2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC(F)(F)CO
InChIInChI=1S/C12H15F2NO4/c13-12(14,8-16)7-15-5-6-19-10-4-2-1-3-9(10)11(17)18/h1-4,15-16H,5-8H2,(H,17,18)
InChIKeySOUWBQDJEFBCNY-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.98
Rot. Bonds8

About 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid

2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid (PubChem CID 106178233) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
PubChem CID106178233
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC(F)(F)CO
InChIInChI=1S/C12H15F2NO4/c13-12(14,8-16)7-15-5-6-19-10-4-2-1-3-9(10)11(17)18/h1-4,15-16H,5-8H2,(H,17,18)
InChIKeySOUWBQDJEFBCNY-UHFFFAOYSA-N
XLogP0.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
CID 106430098
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 106178113
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid (CID 106178233) is 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNCC(F)(F)CO.
What is the InChIKey of 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid?
The InChIKey is SOUWBQDJEFBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c13-12(14,8-16)7-15-5-6-19-10-4-2-1-3-9(10)11(17)18/h1-4,15-16H,5-8H2,(H,17,18).
What are the key properties of 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid?
2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106178233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).