methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate

C13H17FO3 — CID 106698296

IUPACmethyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCC(C)C)cc1F
InChIInChI=1S/C13H17FO3/c1-9(2)7-17-8-10-4-5-11(12(14)6-10)13(15)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyXRVJNEJESKXDFT-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate

methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate (PubChem CID 106698296) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
PubChem CID106698296
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCC(C)C)cc1F
InChIInChI=1S/C13H17FO3/c1-9(2)7-17-8-10-4-5-11(12(14)6-10)13(15)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyXRVJNEJESKXDFT-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate (CID 106698296) is methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate is COC(=O)c1ccc(COCC(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate?
The InChIKey is XRVJNEJESKXDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(2)7-17-8-10-4-5-11(12(14)6-10)13(15)16-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate?
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate has a molecular weight of 240.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate is sourced from PubChem (CID 106698296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).