7-(4-fluoroanilino)-7-oxoheptanoic acid

C13H16FNO3 — CID 68559650

IUPAC7-(4-fluoroanilino)-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-10-6-8-11(9-7-10)15-12(16)4-2-1-3-5-13(17)18/h6-9H,1-5H2,(H,15,16)(H,17,18)
InChIKeyLHEDFXTXHYURPM-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.80
Rot. Bonds7

About 7-(4-fluoroanilino)-7-oxoheptanoic acid

7-(4-fluoroanilino)-7-oxoheptanoic acid (PubChem CID 68559650) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(4-fluoroanilino)-7-oxoheptanoic acid
PubChem CID68559650
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name7-(4-fluoroanilino)-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-10-6-8-11(9-7-10)15-12(16)4-2-1-3-5-13(17)18/h6-9H,1-5H2,(H,15,16)(H,17,18)
InChIKeyLHEDFXTXHYURPM-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
5-[(4-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931821
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-oxo-6-(4-sulfanylanilino)hexanoic acid
CID 139939209
5-[3-[(4-fluorophenyl)carbamoyl]anilino]-5-oxopentanoic acid
CID 26158966
N-(4-fluorophenyl)-3-hydroxypropanamide
CID 12748696
11-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluorophenyl)undecanamide
CID 17035124
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-7-oxoheptanoic acid?
The IUPAC name of 7-(4-fluoroanilino)-7-oxoheptanoic acid (CID 68559650) is 7-(4-fluoroanilino)-7-oxoheptanoic acid.
What is the SMILES notation for 7-(4-fluoroanilino)-7-oxoheptanoic acid?
The canonical SMILES for 7-(4-fluoroanilino)-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 7-(4-fluoroanilino)-7-oxoheptanoic acid?
The InChIKey is LHEDFXTXHYURPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-6-8-11(9-7-10)15-12(16)4-2-1-3-5-13(17)18/h6-9H,1-5H2,(H,15,16)(H,17,18).
What are the key properties of 7-(4-fluoroanilino)-7-oxoheptanoic acid?
7-(4-fluoroanilino)-7-oxoheptanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoroanilino)-7-oxoheptanoic acid is sourced from PubChem (CID 68559650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).