2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid

C16H22FNO4 — CID 119163768

IUPAC2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCCF)c1)C(=O)O
InChIInChI=1S/C16H22FNO4/c1-3-16(4-2,15(20)21)11-14(19)18-12-6-5-7-13(10-12)22-9-8-17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHDZTVPRCYXMTGB-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.25
Rot. Bonds9

About 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid (PubChem CID 119163768) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid
PubChem CID119163768
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCCF)c1)C(=O)O
InChIInChI=1S/C16H22FNO4/c1-3-16(4-2,15(20)21)11-14(19)18-12-6-5-7-13(10-12)22-9-8-17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHDZTVPRCYXMTGB-UHFFFAOYSA-N
XLogP3.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(2-fluoroethoxy)phenyl]acetamide;hydrochloride
CID 119337987
2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid
CID 22416927
N-[3-(2-fluoroethoxy)phenyl]carbamoyl chloride
CID 130015965
(2R)-2-amino-N-[3-(2-fluoroethoxy)phenyl]propanamide
CID 119337996
N-[3-(2-aminoethoxy)phenyl]-3-methoxy-3-methylbutanamide
CID 103017298
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
3-(tert-butylamino)-N-(3-propoxyphenyl)propanamide
CID 60849225
6-amino-N-(3-ethoxyphenyl)-4,4-dimethylhexanamide
CID 65290383
N-[3-(2-fluoroethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 136517303
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086785

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid (CID 119163768) is 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(OCCF)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid?
The InChIKey is HDZTVPRCYXMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-3-16(4-2,15(20)21)11-14(19)18-12-6-5-7-13(10-12)22-9-8-17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid has a molecular weight of 311.35 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 119163768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).