ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate

C11H12FNO3 — CID 60893380

IUPACethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C11H12FNO3/c1-3-16-11(15)10(14)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyICFNMTPGMGYGNH-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.64
Rot. Bonds2

About ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate

ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate (PubChem CID 60893380) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
PubChem CID60893380
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Nameethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C11H12FNO3/c1-3-16-11(15)10(14)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyICFNMTPGMGYGNH-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
N-(4-fluoro-2-methylphenyl)-2-oxopropanamide
CID 143920338
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
CID 107593469
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
N-(4-fluoro-2-methylphenyl)-N'-propan-2-yloxamide
CID 47147961
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
N'-(4-fluoro-2-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 124624751
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
N'-(4-fluoro-2-methylphenyl)-N-prop-2-enyloxamide
CID 47148094
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate (CID 60893380) is ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(F)cc1C.
What is the InChIKey of ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate?
The InChIKey is ICFNMTPGMGYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-3-16-11(15)10(14)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate?
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate has a molecular weight of 225.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate is sourced from PubChem (CID 60893380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).