tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate

C14H17F2NO3 — CID 106707000

IUPACtert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H17F2NO3/c1-14(2,3)20-12(19)8-7-11(18)17-13-9(15)5-4-6-10(13)16/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyOXWLUEAUKJKJAR-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate

tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate (PubChem CID 106707000) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
PubChem CID106707000
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nametert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H17F2NO3/c1-14(2,3)20-12(19)8-7-11(18)17-13-9(15)5-4-6-10(13)16/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyOXWLUEAUKJKJAR-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
3-amino-N-(2,6-difluorophenyl)-3-methylbutanamide
CID 64684364
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
3-(2,6-diethylanilino)-N-(2,6-difluorophenyl)propanamide
CID 109037146
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
N-(2,6-difluorophenyl)-3-(3-methylphenyl)propanamide
CID 51277484
methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
CID 175150154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate (CID 106707000) is tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate?
The InChIKey is OXWLUEAUKJKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-14(2,3)20-12(19)8-7-11(18)17-13-9(15)5-4-6-10(13)16/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate?
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate has a molecular weight of 285.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 106707000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).