5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid

C13H17FN2O4 — CID 104763722

IUPAC5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
SMILESCC(C)OCCNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-8(2)20-6-5-15-13(19)16-11-4-3-9(14)7-10(11)12(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyKNAIXILNHQHHIZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.07
Rot. Bonds6

About 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid

5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid (PubChem CID 104763722) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
PubChem CID104763722
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
SMILESCC(C)OCCNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-8(2)20-6-5-15-13(19)16-11-4-3-9(14)7-10(11)12(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyKNAIXILNHQHHIZ-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 63825763
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
5-fluoro-2-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63831445
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
CID 104759074
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid (CID 104763722) is 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid is CC(C)OCCNC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid?
The InChIKey is KNAIXILNHQHHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8(2)20-6-5-15-13(19)16-11-4-3-9(14)7-10(11)12(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid?
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 104763722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).