2-fluoro-4-(propan-2-yloxymethyl)benzoic acid

C11H13FO3 — CID 106698299

IUPAC2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
SMILESCC(C)OCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-7(2)15-6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyCYUUFRXUZHOSKO-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.45
Rot. Bonds4

About 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid

2-fluoro-4-(propan-2-yloxymethyl)benzoic acid (PubChem CID 106698299) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
PubChem CID106698299
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
SMILESCC(C)OCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-7(2)15-6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyCYUUFRXUZHOSKO-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2-hydroxy-4-(propan-2-yloxymethyl)benzoic acid
CID 83884862
2-methyl-5-(propan-2-yloxymethyl)benzoic acid
CID 117222052
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117222030
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid (CID 106698299) is 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid is CC(C)OCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid?
The InChIKey is CYUUFRXUZHOSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-7(2)15-6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid?
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid has a molecular weight of 212.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(propan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 106698299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).