3-fluoro-4-methoxybenzoic acid

C8H7FO3 — CID 2733401

IUPAC3-fluoro-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyHYNNNQDQEORWEU-UHFFFAOYSA-N
MW170.14 g/mol
LogP1.53
Rot. Bonds2

About 3-fluoro-4-methoxybenzoic acid

3-fluoro-4-methoxybenzoic acid (PubChem CID 2733401) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is 3-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methoxybenzoic acid
PubChem CID2733401
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name3-fluoro-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyHYNNNQDQEORWEU-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxybenzoic acid?
The IUPAC name of 3-fluoro-4-methoxybenzoic acid (CID 2733401) is 3-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 3-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 3-fluoro-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-methoxybenzoic acid?
The InChIKey is HYNNNQDQEORWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of 3-fluoro-4-methoxybenzoic acid?
3-fluoro-4-methoxybenzoic acid has a molecular weight of 170.14 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 2733401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).