4-(2-acetyloxy-2-fluoroethyl)benzoic acid

C11H11FO4 — CID 70013932

IUPAC4-(2-acetyloxy-2-fluoroethyl)benzoic acid
SMILESCC(=O)OC(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11FO4/c1-7(13)16-10(12)6-8-2-4-9(5-3-8)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyALVLDQIHMDGMAS-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.79
Rot. Bonds4

About 4-(2-acetyloxy-2-fluoroethyl)benzoic acid

4-(2-acetyloxy-2-fluoroethyl)benzoic acid (PubChem CID 70013932) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 4-(2-acetyloxy-2-fluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-acetyloxy-2-fluoroethyl)benzoic acid
PubChem CID70013932
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name4-(2-acetyloxy-2-fluoroethyl)benzoic acid
SMILESCC(=O)OC(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11FO4/c1-7(13)16-10(12)6-8-2-4-9(5-3-8)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyALVLDQIHMDGMAS-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
CID 87667457
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
4-(2-chlorobutyl)benzoic acid
CID 82161732
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
acetic acid;terephthalic acid
CID 158530154
4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
CID 173120546
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
4-[4-(2-propoxypropyl)phenyl]benzoic acid
CID 15027159
4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid
CID 177324828

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyloxy-2-fluoroethyl)benzoic acid?
The IUPAC name of 4-(2-acetyloxy-2-fluoroethyl)benzoic acid (CID 70013932) is 4-(2-acetyloxy-2-fluoroethyl)benzoic acid.
What is the SMILES notation for 4-(2-acetyloxy-2-fluoroethyl)benzoic acid?
The canonical SMILES for 4-(2-acetyloxy-2-fluoroethyl)benzoic acid is CC(=O)OC(F)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-acetyloxy-2-fluoroethyl)benzoic acid?
The InChIKey is ALVLDQIHMDGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-7(13)16-10(12)6-8-2-4-9(5-3-8)11(14)15/h2-5,10H,6H2,1H3,(H,14,15).
What are the key properties of 4-(2-acetyloxy-2-fluoroethyl)benzoic acid?
4-(2-acetyloxy-2-fluoroethyl)benzoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxy-2-fluoroethyl)benzoic acid is sourced from PubChem (CID 70013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).