5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid

C12H16FN3O3 — CID 106234211

IUPAC5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
SMILESNC(=O)CCCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H16FN3O3/c13-8-6-10(9(14)5-7(8)12(18)19)16-4-2-1-3-11(15)17/h5-6,16H,1-4,14H2,(H2,15,17)(H,18,19)
InChIKeyGWKRWHUOEOAULV-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.17
Rot. Bonds7

About 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid

5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid (PubChem CID 106234211) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
PubChem CID106234211
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
SMILESNC(=O)CCCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H16FN3O3/c13-8-6-10(9(14)5-7(8)12(18)19)16-4-2-1-3-11(15)17/h5-6,16H,1-4,14H2,(H2,15,17)(H,18,19)
InChIKeyGWKRWHUOEOAULV-UHFFFAOYSA-N
XLogP1.17
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
5-(2-amino-5-methylanilino)pentanamide
CID 106234008
3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
5-[2-amino-4-(trifluoromethyl)anilino]pentanamide
CID 106234030
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
2-(2-amino-4-bromo-5-fluoroanilino)acetamide
CID 66111662

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid (CID 106234211) is 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid is NC(=O)CCCCNc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?
The InChIKey is GWKRWHUOEOAULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-8-6-10(9(14)5-7(8)12(18)19)16-4-2-1-3-11(15)17/h5-6,16H,1-4,14H2,(H2,15,17)(H,18,19).
What are the key properties of 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid?
5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid has a molecular weight of 269.28 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 106234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).