methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate

C16H24FNO2 — CID 103749530

IUPACmethyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(C)CN(CC)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-5-12(3)10-18(6-2)11-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyGCXZEBFYGHVQFQ-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate (PubChem CID 103749530) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
PubChem CID103749530
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(C)CN(CC)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-5-12(3)10-18(6-2)11-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyGCXZEBFYGHVQFQ-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
methyl 4-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzoate
CID 103749274
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 79483023
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate (CID 103749530) is methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate is CCC(C)CN(CC)Cc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is GCXZEBFYGHVQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-5-12(3)10-18(6-2)11-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 281.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).