5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid

C12H15FN2O2 — CID 113394253

IUPAC5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
SMILESCC1(C)CC1Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H15FN2O2/c1-12(2)5-10(12)15-9-4-7(13)6(11(16)17)3-8(9)14/h3-4,10,15H,5,14H2,1-2H3,(H,16,17)
InChIKeyYZUKYKDZIWRTCA-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.32
Rot. Bonds3

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

5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid (PubChem CID 113394253) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
PubChem CID113394253
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
SMILESCC1(C)CC1Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H15FN2O2/c1-12(2)5-10(12)15-9-4-7(13)6(11(16)17)3-8(9)14/h3-4,10,15H,5,14H2,1-2H3,(H,16,17)
InChIKeyYZUKYKDZIWRTCA-UHFFFAOYSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(2,2-dimethylcyclopropyl)amino]benzamide
CID 63356653
4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid
CID 63185465
1-N-(2,2-dimethylcyclopropyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593496
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
2-N-(2,2-dimethylcyclopentyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 79861884
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224
5-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653970
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 104759017
5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
CID 106234211

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid (CID 113394253) is 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid is CC1(C)CC1Nc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid?
The InChIKey is YZUKYKDZIWRTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-12(2)5-10(12)15-9-4-7(13)6(11(16)17)3-8(9)14/h3-4,10,15H,5,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid?
5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 113394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).