2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid

C13H18FNO2 — CID 107907522

IUPAC2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
SMILESCCC(C)N(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO2/c1-4-9(2)15(3)8-10-7-11(14)5-6-12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyAZBJTOLJDVHJKY-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.75
Rot. Bonds5

About 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid

2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 107907522) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
PubChem CID107907522
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
SMILESCCC(C)N(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO2/c1-4-9(2)15(3)8-10-7-11(14)5-6-12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyAZBJTOLJDVHJKY-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-ethyl-4-fluorobenzoic acid
CID 22101376
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid (CID 107907522) is 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid is CCC(C)N(C)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is AZBJTOLJDVHJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-9(2)15(3)8-10-7-11(14)5-6-12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid?
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107907522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).