4-(3-aminopropoxy)-2-fluorobenzoic acid

C10H12FNO3 — CID 107675382

IUPAC4-(3-aminopropoxy)-2-fluorobenzoic acid
SMILESNCCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FNO3/c11-9-6-7(15-5-1-4-12)2-3-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyATTPMWMADFBWNF-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.25
Rot. Bonds5

About 4-(3-aminopropoxy)-2-fluorobenzoic acid

4-(3-aminopropoxy)-2-fluorobenzoic acid (PubChem CID 107675382) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-aminopropoxy)-2-fluorobenzoic acid
PubChem CID107675382
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name4-(3-aminopropoxy)-2-fluorobenzoic acid
SMILESNCCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FNO3/c11-9-6-7(15-5-1-4-12)2-3-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyATTPMWMADFBWNF-UHFFFAOYSA-N
XLogP1.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-amino-4-(2-aminoethoxy)benzoic acid
CID 177325721
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-2-fluorobenzoic acid?
The IUPAC name of 4-(3-aminopropoxy)-2-fluorobenzoic acid (CID 107675382) is 4-(3-aminopropoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(3-aminopropoxy)-2-fluorobenzoic acid?
The canonical SMILES for 4-(3-aminopropoxy)-2-fluorobenzoic acid is NCCCOc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(3-aminopropoxy)-2-fluorobenzoic acid?
The InChIKey is ATTPMWMADFBWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-9-6-7(15-5-1-4-12)2-3-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14).
What are the key properties of 4-(3-aminopropoxy)-2-fluorobenzoic acid?
4-(3-aminopropoxy)-2-fluorobenzoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 107675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).