3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid

C11H11FO3 — CID 91884220

IUPAC3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
SMILESCC(C=O)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FO3/c1-7(6-13)4-8-2-3-9(11(14)15)5-10(8)12/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyJLVMEEJEVPGKED-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.90
Rot. Bonds4

About 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid

3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid (PubChem CID 91884220) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
PubChem CID91884220
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
SMILESCC(C=O)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FO3/c1-7(6-13)4-8-2-3-9(11(14)15)5-10(8)12/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyJLVMEEJEVPGKED-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884332
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
3-(2,4-dichlorophenyl)-2-methylpropanal
CID 91884147

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid (CID 91884220) is 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid is CC(C=O)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid?
The InChIKey is JLVMEEJEVPGKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-7(6-13)4-8-2-3-9(11(14)15)5-10(8)12/h2-3,5-7H,4H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid?
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid has a molecular weight of 210.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid is sourced from PubChem (CID 91884220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).