5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid

C11H15FN2O3 — CID 113394224

IUPAC5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C11H15FN2O3/c1-6(5-17-2)14-10-4-8(12)7(11(15)16)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3,(H,15,16)
InChIKeyROHZKVUIDUPIGL-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.55
Rot. Bonds5

About 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid

5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid (PubChem CID 113394224) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
PubChem CID113394224
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C11H15FN2O3/c1-6(5-17-2)14-10-4-8(12)7(11(15)16)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3,(H,15,16)
InChIKeyROHZKVUIDUPIGL-UHFFFAOYSA-N
XLogP1.55
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
CID 113498932
4-fluoro-1-N-(1-methoxypropan-2-yl)-5-propan-2-yloxybenzene-1,2-diamine
CID 55216085
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
2-fluoro-5-methoxy-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
CID 107258627
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
6-N-(1-methoxypropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115374
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde
CID 88865461
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid (CID 113394224) is 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid is COCC(C)Nc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid?
The InChIKey is ROHZKVUIDUPIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-6(5-17-2)14-10-4-8(12)7(11(15)16)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid?
5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid has a molecular weight of 242.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 113394224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).