2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid

C13H18FNO2 — CID 115485310

IUPAC2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-4-9(5-2)15(3)10-6-7-11(13(16)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyULGKTUJWHHSFBU-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.15
Rot. Bonds5

About 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid

2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid (PubChem CID 115485310) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
PubChem CID115485310
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-4-9(5-2)15(3)10-6-7-11(13(16)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyULGKTUJWHHSFBU-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
CID 115485333
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
2-amino-5-[methyl(pentan-3-yl)amino]benzamide
CID 55134579
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
CID 115485376
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
4-(N,2-dimethylanilino)-2-fluorobenzoic acid
CID 113319816

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid (CID 115485310) is 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid is CCC(CC)N(C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid?
The InChIKey is ULGKTUJWHHSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-9(5-2)15(3)10-6-7-11(13(16)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid?
2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid is sourced from PubChem (CID 115485310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).