[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

C15H20FNO3 — CID 7950680

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CC(C)(C)C)cc1F
InChIInChI=1S/C15H20FNO3/c1-10-5-6-11(7-12(10)16)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyODFXWABBDCRFRF-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.05
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 7950680) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID7950680
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CC(C)(C)C)cc1F
InChIInChI=1S/C15H20FNO3/c1-10-5-6-11(7-12(10)16)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyODFXWABBDCRFRF-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 2349949
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602784
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9325956

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (CID 7950680) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is Cc1ccc(NC(=O)COC(=O)CC(C)(C)C)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is ODFXWABBDCRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-5-6-11(7-12(10)16)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 281.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).