methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate

C15H22FNO2 — CID 103749337

IUPACmethyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO2/c1-15(2,3)10-17(4)9-11-6-7-12(13(16)8-11)14(18)19-5/h6-8H,9-10H2,1-5H3
InChIKeyKLMDEMAFAAKIJT-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate (PubChem CID 103749337) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
PubChem CID103749337
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO2/c1-15(2,3)10-17(4)9-11-6-7-12(13(16)8-11)14(18)19-5/h6-8H,9-10H2,1-5H3
InChIKeyKLMDEMAFAAKIJT-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate (CID 103749337) is methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN(C)CC(C)(C)C)cc1F.
What is the InChIKey of methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is KLMDEMAFAAKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-15(2,3)10-17(4)9-11-6-7-12(13(16)8-11)14(18)19-5/h6-8H,9-10H2,1-5H3.
What are the key properties of methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 267.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).