3-amino-2-(3-fluoropropoxy)benzoic acid

C10H12FNO3 — CID 107077492

IUPAC3-amino-2-(3-fluoropropoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OCCCF
InChIInChI=1S/C10H12FNO3/c11-5-2-6-15-9-7(10(13)14)3-1-4-8(9)12/h1,3-4H,2,5-6,12H2,(H,13,14)
InChIKeyHGYQHTMFHWFTBX-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.71
Rot. Bonds5

About 3-amino-2-(3-fluoropropoxy)benzoic acid

3-amino-2-(3-fluoropropoxy)benzoic acid (PubChem CID 107077492) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-amino-2-(3-fluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-fluoropropoxy)benzoic acid
PubChem CID107077492
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-amino-2-(3-fluoropropoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OCCCF
InChIInChI=1S/C10H12FNO3/c11-5-2-6-15-9-7(10(13)14)3-1-4-8(9)12/h1,3-4H,2,5-6,12H2,(H,13,14)
InChIKeyHGYQHTMFHWFTBX-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
CID 117095945
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 107077632
3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
CID 107077228
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-(6-hydroxyhexoxy)benzamide
CID 114011440
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluoropropoxy)benzoic acid?
The IUPAC name of 3-amino-2-(3-fluoropropoxy)benzoic acid (CID 107077492) is 3-amino-2-(3-fluoropropoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-fluoropropoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(3-fluoropropoxy)benzoic acid is Nc1cccc(C(=O)O)c1OCCCF.
What is the InChIKey of 3-amino-2-(3-fluoropropoxy)benzoic acid?
The InChIKey is HGYQHTMFHWFTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-5-2-6-15-9-7(10(13)14)3-1-4-8(9)12/h1,3-4H,2,5-6,12H2,(H,13,14).
What are the key properties of 3-amino-2-(3-fluoropropoxy)benzoic acid?
3-amino-2-(3-fluoropropoxy)benzoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluoropropoxy)benzoic acid is sourced from PubChem (CID 107077492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).