5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid

C12H16FNO3 — CID 115122614

IUPAC5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
SMILESCN(CC(O)CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-14(8-11(15)6-7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyYYFSWJYTSICDKL-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.49
Rot. Bonds6

About 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid

5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid (PubChem CID 115122614) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
PubChem CID115122614
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
SMILESCN(CC(O)CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-14(8-11(15)6-7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyYYFSWJYTSICDKL-UHFFFAOYSA-N
XLogP1.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate
CID 115123544
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
(4S)-4-hydroxyhexanoic acid
CID 14057564
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid?
The IUPAC name of 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid (CID 115122614) is 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid.
What is the SMILES notation for 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid?
The canonical SMILES for 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid is CN(CC(O)CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid?
The InChIKey is YYFSWJYTSICDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14(8-11(15)6-7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid?
5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid is sourced from PubChem (CID 115122614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).