4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

C12H13F2NO4 — CID 103205766

IUPAC4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h1-4,10H,5-7H2,(H,15,16)(H,17,18)
InChIKeyGRSKXBMCIRSHSA-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.00
Rot. Bonds7

About 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid

4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (PubChem CID 103205766) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
PubChem CID103205766
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
SMILESO=C(CCOCC(F)F)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h1-4,10H,5-7H2,(H,15,16)(H,17,18)
InChIKeyGRSKXBMCIRSHSA-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 82005179
2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870
(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
CID 103205841
3-(2,2-difluoroethoxy)-N-(4-sulfamoylphenyl)propanamide
CID 103208726
N-[4-(2-aminoethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205444
N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103208243
3-(2,2-difluoroethoxy)-N-[4-(sulfamoylmethyl)phenyl]propanamide
CID 103211679
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
3-(2,2-difluoroethoxy)-N-(3-fluoro-4-sulfamoylphenyl)propanamide
CID 103208721
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
4-(3-anilino-3-oxopropoxy)benzoic acid
CID 43243922
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid (CID 103205766) is 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is O=C(CCOCC(F)F)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
The InChIKey is GRSKXBMCIRSHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h1-4,10H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid?
4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid has a molecular weight of 273.23 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid is sourced from PubChem (CID 103205766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).