2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid

C17H16FNO3 — CID 3133541

IUPAC2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)
InChIKeyFWIQVBCMXHWGTN-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.10
Rot. Bonds6

About 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid

2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 3133541) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID3133541
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)
InChIKeyFWIQVBCMXHWGTN-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 3133541) is 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is FWIQVBCMXHWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid?
2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 301.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3133541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).