5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H20FNO3 — CID 62934429

IUPAC5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(C(=O)CC(C)(C)CC(=O)O)c1ccccc1F
InChIInChI=1S/C15H20FNO3/c1-4-17(12-8-6-5-7-11(12)16)13(18)9-15(2,3)10-14(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyPTEKADVJSRQLSV-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.07
Rot. Bonds6

About 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62934429) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62934429
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(C(=O)CC(C)(C)CC(=O)O)c1ccccc1F
InChIInChI=1S/C15H20FNO3/c1-4-17(12-8-6-5-7-11(12)16)13(18)9-15(2,3)10-14(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyPTEKADVJSRQLSV-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(N-ethyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 62934041
ethyl-(2-fluorophenyl)carbamic acid
CID 57376109
2-(tert-butylamino)-N-ethyl-N-(2-fluorophenyl)acetamide
CID 112727460
N-ethyl-N-(2-fluorophenyl)-4-hydroxypentanamide
CID 79192047
2-[2-(aminomethyl)phenyl]-N-ethyl-N-(2-fluorophenyl)acetamide
CID 81312468
2-amino-N-ethyl-3,3,3-trifluoro-N-(2-fluorophenyl)-2-methylpropanamide
CID 79810988
4-amino-N-ethyl-N-(2-fluorophenyl)-3-methylbutanamide
CID 81087068
4-amino-N-(2-fluorophenyl)-N,3,3-trimethylbutanamide
CID 115157287
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357
2-(N-acetyl-2-fluoroanilino)acetic acid
CID 28765395
2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222142
5-[[ethyl-(2-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 82847956

Frequently Asked Questions

What is the IUPAC name of 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 62934429) is 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is CCN(C(=O)CC(C)(C)CC(=O)O)c1ccccc1F.
What is the InChIKey of 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is PTEKADVJSRQLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-4-17(12-8-6-5-7-11(12)16)13(18)9-15(2,3)10-14(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 281.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62934429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).