3-(3-fluoro-N-phenacylanilino)propanoic acid

C17H16FNO3 — CID 82319710

IUPAC3-(3-fluoro-N-phenacylanilino)propanoic acid
SMILESO=C(O)CCN(CC(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-14-7-4-8-15(11-14)19(10-9-17(21)22)12-16(20)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyNJZHGAIYUUPVMT-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.99
Rot. Bonds7

About 3-(3-fluoro-N-phenacylanilino)propanoic acid

3-(3-fluoro-N-phenacylanilino)propanoic acid (PubChem CID 82319710) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(3-fluoro-N-phenacylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-N-phenacylanilino)propanoic acid
PubChem CID82319710
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name3-(3-fluoro-N-phenacylanilino)propanoic acid
SMILESO=C(O)CCN(CC(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-14-7-4-8-15(11-14)19(10-9-17(21)22)12-16(20)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyNJZHGAIYUUPVMT-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-phenacylanilino)propanoic acid?
The IUPAC name of 3-(3-fluoro-N-phenacylanilino)propanoic acid (CID 82319710) is 3-(3-fluoro-N-phenacylanilino)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-N-phenacylanilino)propanoic acid?
The canonical SMILES for 3-(3-fluoro-N-phenacylanilino)propanoic acid is O=C(O)CCN(CC(=O)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluoro-N-phenacylanilino)propanoic acid?
The InChIKey is NJZHGAIYUUPVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-14-7-4-8-15(11-14)19(10-9-17(21)22)12-16(20)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22).
What are the key properties of 3-(3-fluoro-N-phenacylanilino)propanoic acid?
3-(3-fluoro-N-phenacylanilino)propanoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-phenacylanilino)propanoic acid is sourced from PubChem (CID 82319710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).