5-fluoro-2-(4-methylpentylamino)benzoic acid

C13H18FNO2 — CID 63672827

IUPAC5-fluoro-2-(4-methylpentylamino)benzoic acid
SMILESCC(C)CCCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRNKSCUAHJBRDSZ-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.37
Rot. Bonds6

About 5-fluoro-2-(4-methylpentylamino)benzoic acid

5-fluoro-2-(4-methylpentylamino)benzoic acid (PubChem CID 63672827) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylpentylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-methylpentylamino)benzoic acid
PubChem CID63672827
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name5-fluoro-2-(4-methylpentylamino)benzoic acid
SMILESCC(C)CCCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRNKSCUAHJBRDSZ-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylpentylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-methylpentylamino)benzoic acid (CID 63672827) is 5-fluoro-2-(4-methylpentylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-methylpentylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-methylpentylamino)benzoic acid is CC(C)CCCNc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(4-methylpentylamino)benzoic acid?
The InChIKey is RNKSCUAHJBRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-fluoro-2-(4-methylpentylamino)benzoic acid?
5-fluoro-2-(4-methylpentylamino)benzoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylpentylamino)benzoic acid is sourced from PubChem (CID 63672827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).