2-fluoro-4-(propoxymethyl)benzoic acid

C11H13FO3 — CID 18913749

IUPAC2-fluoro-4-(propoxymethyl)benzoic acid
SMILESCCCOCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-2-5-15-7-8-3-4-9(11(13)14)10(12)6-8/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyMYVKEFSFSPISGR-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.45
Rot. Bonds5

About 2-fluoro-4-(propoxymethyl)benzoic acid

2-fluoro-4-(propoxymethyl)benzoic acid (PubChem CID 18913749) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-fluoro-4-(propoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(propoxymethyl)benzoic acid
PubChem CID18913749
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name2-fluoro-4-(propoxymethyl)benzoic acid
SMILESCCCOCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-2-5-15-7-8-3-4-9(11(13)14)10(12)6-8/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyMYVKEFSFSPISGR-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
2-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 106698358
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(propoxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(propoxymethyl)benzoic acid (CID 18913749) is 2-fluoro-4-(propoxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(propoxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(propoxymethyl)benzoic acid is CCCOCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(propoxymethyl)benzoic acid?
The InChIKey is MYVKEFSFSPISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-2-5-15-7-8-3-4-9(11(13)14)10(12)6-8/h3-4,6H,2,5,7H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-4-(propoxymethyl)benzoic acid?
2-fluoro-4-(propoxymethyl)benzoic acid has a molecular weight of 212.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(propoxymethyl)benzoic acid is sourced from PubChem (CID 18913749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).