4-(3-acetyl-5-fluoroanilino)butanoic acid

C12H14FNO3 — CID 82535608

IUPAC4-(3-acetyl-5-fluoroanilino)butanoic acid
SMILESCC(=O)c1cc(F)cc(NCCCC(=O)O)c1
InChIInChI=1S/C12H14FNO3/c1-8(15)9-5-10(13)7-11(6-9)14-4-2-3-12(16)17/h5-7,14H,2-4H2,1H3,(H,16,17)
InChIKeyONSXWGQDFFKUKO-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.31
Rot. Bonds6

About 4-(3-acetyl-5-fluoroanilino)butanoic acid

4-(3-acetyl-5-fluoroanilino)butanoic acid (PubChem CID 82535608) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-(3-acetyl-5-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-acetyl-5-fluoroanilino)butanoic acid
PubChem CID82535608
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-(3-acetyl-5-fluoroanilino)butanoic acid
SMILESCC(=O)c1cc(F)cc(NCCCC(=O)O)c1
InChIInChI=1S/C12H14FNO3/c1-8(15)9-5-10(13)7-11(6-9)14-4-2-3-12(16)17/h5-7,14H,2-4H2,1H3,(H,16,17)
InChIKeyONSXWGQDFFKUKO-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-difluoroanilino)butanoic acid
CID 18072381
1-[3-(ethylamino)-5-fluorophenyl]ethanone
CID 82535672
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
CID 43473711
3-fluoro-5-(2-hydroxypropylamino)benzoic acid
CID 82539772
2-[[3-acetyl-5-[(4-methyl-3-oxopentyl)amino]benzoyl]amino]acetic acid
CID 178048157
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-fluoroanilino)butanoic acid?
The IUPAC name of 4-(3-acetyl-5-fluoroanilino)butanoic acid (CID 82535608) is 4-(3-acetyl-5-fluoroanilino)butanoic acid.
What is the SMILES notation for 4-(3-acetyl-5-fluoroanilino)butanoic acid?
The canonical SMILES for 4-(3-acetyl-5-fluoroanilino)butanoic acid is CC(=O)c1cc(F)cc(NCCCC(=O)O)c1.
What is the InChIKey of 4-(3-acetyl-5-fluoroanilino)butanoic acid?
The InChIKey is ONSXWGQDFFKUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(15)9-5-10(13)7-11(6-9)14-4-2-3-12(16)17/h5-7,14H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-(3-acetyl-5-fluoroanilino)butanoic acid?
4-(3-acetyl-5-fluoroanilino)butanoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-fluoroanilino)butanoic acid is sourced from PubChem (CID 82535608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).