4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid

C16H24FNO2 — CID 106699154

IUPAC4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC(CC)CN(CC)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-4-12(5-2)10-18(6-3)11-13-7-8-14(16(19)20)15(17)9-13/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyDLKHLOMGIJCTSS-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.78
Rot. Bonds8

About 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid

4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 106699154) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID106699154
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC(CC)CN(CC)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H24FNO2/c1-4-12(5-2)10-18(6-3)11-13-7-8-14(16(19)20)15(17)9-13/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyDLKHLOMGIJCTSS-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
CID 106699221
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65062098
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
CID 105345788
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480946
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid (CID 106699154) is 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid is CCC(CC)CN(CC)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is DLKHLOMGIJCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-4-12(5-2)10-18(6-3)11-13-7-8-14(16(19)20)15(17)9-13/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid?
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 281.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).