2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid

C11H13FO4 — CID 107119719

IUPAC2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COCCCO)c1F
InChIInChI=1S/C11H13FO4/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15)
InChIKeyKYIVQJOIXDOFJF-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.42
Rot. Bonds6

About 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid

2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid (PubChem CID 107119719) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
PubChem CID107119719
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COCCCO)c1F
InChIInChI=1S/C11H13FO4/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15)
InChIKeyKYIVQJOIXDOFJF-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.42
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

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CID 107119649
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CID 2774489
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
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2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
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CID 23325115
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
CID 107119679
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-amino-3-(3-hydroxypropyl)benzoic acid
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3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid (CID 107119719) is 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid is O=C(O)c1cccc(COCCCO)c1F.
What is the InChIKey of 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid?
The InChIKey is KYIVQJOIXDOFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15).
What are the key properties of 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid?
2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid has a molecular weight of 228.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid is sourced from PubChem (CID 107119719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).