2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid

C14H19FO3 — CID 107119679

IUPAC2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
SMILESCC(C)CC(C)OCc1cccc(C(=O)O)c1F
InChIInChI=1S/C14H19FO3/c1-9(2)7-10(3)18-8-11-5-4-6-12(13(11)15)14(16)17/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)
InChIKeyZLIOTZUNEALZML-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.48
Rot. Bonds6

About 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid

2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid (PubChem CID 107119679) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
PubChem CID107119679
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
SMILESCC(C)CC(C)OCc1cccc(C(=O)O)c1F
InChIInChI=1S/C14H19FO3/c1-9(2)7-10(3)18-8-11-5-4-6-12(13(11)15)14(16)17/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)
InChIKeyZLIOTZUNEALZML-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
2-(4-methylpentan-2-yloxymethyl)benzohydrazide
CID 63574397
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
CID 107119719
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid (CID 107119679) is 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid is CC(C)CC(C)OCc1cccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid?
The InChIKey is ZLIOTZUNEALZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(2)7-10(3)18-8-11-5-4-6-12(13(11)15)14(16)17/h4-6,9-10H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid?
2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid has a molecular weight of 254.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 107119679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).