4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid

C13H17F2NO4 — CID 107480835

IUPAC4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN(CCO)CC(F)F)cc1
InChIInChI=1S/C13H17F2NO4/c14-12(15)9-16(5-7-17)6-8-20-11-3-1-10(2-4-11)13(18)19/h1-4,12,17H,5-9H2,(H,18,19)
InChIKeyXGLSNMWRSZDYPO-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.32
Rot. Bonds9

About 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid

4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid (PubChem CID 107480835) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
PubChem CID107480835
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN(CCO)CC(F)F)cc1
InChIInChI=1S/C13H17F2NO4/c14-12(15)9-16(5-7-17)6-8-20-11-3-1-10(2-4-11)13(18)19/h1-4,12,17H,5-9H2,(H,18,19)
InChIKeyXGLSNMWRSZDYPO-UHFFFAOYSA-N
XLogP1.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Parethoxycaine
CID 7183
4-Ethoxybenzoic acid
CID 12093
4-(Octyloxy)benzoic acid
CID 17231
Benzoic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 8694
4-(Hexyloxy)benzoic acid
CID 70834
4-Propoxybenzoic Acid
CID 138500
4-(3-Methylbutoxy)benzoic acid
CID 251293
4-Butoxybenzoic acid
CID 72971
p-Heptoxybenzoic acid
CID 85154
Benzoic acid, 4-(pentyloxy)-
CID 85153
Emiglitate
CID 72004
Ethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate
CID 12238216

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid (CID 107480835) is 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid is O=C(O)c1ccc(OCCN(CCO)CC(F)F)cc1.
What is the InChIKey of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid?
The InChIKey is XGLSNMWRSZDYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c14-12(15)9-16(5-7-17)6-8-20-11-3-1-10(2-4-11)13(18)19/h1-4,12,17H,5-9H2,(H,18,19).
What are the key properties of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid?
4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 107480835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).