ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline

C17H18F2N2O3 — CID 158628580

IUPACethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
SMILESCCOC(=O)CC(=O)Nc1ccccc1F.Nc1ccccc1F
InChIInChI=1S/C11H12FNO3.C6H6FN/c1-2-16-11(15)7-10(14)13-9-6-4-3-5-8(9)12;7-5-3-1-2-4-6(5)8/h3-6H,2,7H2,1H3,(H,13,14);1-4H,8H2
InChIKeyHYXFHWJWCYEKRW-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.13
Rot. Bonds4

About ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline

ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline (PubChem CID 158628580) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline.

Molecular Properties

Compound Nameethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
PubChem CID158628580
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nameethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
SMILESCCOC(=O)CC(=O)Nc1ccccc1F.Nc1ccccc1F
InChIInChI=1S/C11H12FNO3.C6H6FN/c1-2-16-11(15)7-10(14)13-9-6-4-3-5-8(9)12;7-5-3-1-2-4-6(5)8/h3-6H,2,7H2,1H3,(H,13,14);1-4H,8H2
InChIKeyHYXFHWJWCYEKRW-UHFFFAOYSA-N
XLogP3.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
N'-(2-fluorophenyl)propanediamide
CID 70002209
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-(2-fluorophenyl)butanamide
CID 849021
ethyl 3-anilino-3-oxopropanoate
CID 3016808
2-[(2-ethoxy-2-methylpropyl)amino]-N-(2-fluorophenyl)acetamide
CID 114941900
ethyl 3-oxo-3-[2-(2-phenoxyethoxy)anilino]propanoate
CID 17130997
N-(2-fluorophenyl)hexanamide
CID 3481165
N-(2-fluorophenyl)-N',N'-dipropylpropanediamide
CID 108952439
3-(3-amino-4-propoxyphenyl)-N-(2-fluorophenyl)propanamide
CID 94760274
N-[2-(2-fluoroanilino)-2-oxoethyl]pentanamide
CID 42765949

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline?
The IUPAC name of ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline (CID 158628580) is ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline.
What is the SMILES notation for ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline?
The canonical SMILES for ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline is CCOC(=O)CC(=O)Nc1ccccc1F.Nc1ccccc1F.
What is the InChIKey of ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline?
The InChIKey is HYXFHWJWCYEKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3.C6H6FN/c1-2-16-11(15)7-10(14)13-9-6-4-3-5-8(9)12;7-5-3-1-2-4-6(5)8/h3-6H,2,7H2,1H3,(H,13,14);1-4H,8H2.
What are the key properties of ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline?
ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline has a molecular weight of 336.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline is sourced from PubChem (CID 158628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).