methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate

C13H17FO3 — CID 106698392

IUPACmethyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
SMILESCCC(C)OCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H17FO3/c1-4-9(2)17-8-10-5-6-11(12(14)7-10)13(15)16-3/h5-7,9H,4,8H2,1-3H3
InChIKeyGPHHQJOVLDGRGH-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate

methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate (PubChem CID 106698392) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
PubChem CID106698392
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
SMILESCCC(C)OCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H17FO3/c1-4-9(2)17-8-10-5-6-11(12(14)7-10)13(15)16-3/h5-7,9H,4,8H2,1-3H3
InChIKeyGPHHQJOVLDGRGH-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate 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-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate (CID 106698392) is methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate is CCC(C)OCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate?
The InChIKey is GPHHQJOVLDGRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-4-9(2)17-8-10-5-6-11(12(14)7-10)13(15)16-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate?
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate has a molecular weight of 240.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate is sourced from PubChem (CID 106698392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).