[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate

C13H15F2NO3 — CID 174772549

IUPAC[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)12(18)19-16-7-11(17)9-6-8(14)4-5-10(9)15/h4-6,16H,7H2,1-3H3
InChIKeyJKRPJXRHTCBCTI-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.24
Rot. Bonds4

About [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate

[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate (PubChem CID 174772549) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate
PubChem CID174772549
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)12(18)19-16-7-11(17)9-6-8(14)4-5-10(9)15/h4-6,16H,7H2,1-3H3
InChIKeyJKRPJXRHTCBCTI-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
4-(2,5-difluorophenyl)-N-methyl-4-oxobutanamide
CID 82115206
2-(3,5-difluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 62785048
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
1-(2,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 62802575
2-(tert-butylamino)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396510
2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
CID 76938295
2-[[2-(2,5-difluorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680875
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
1-(2,5-difluorophenyl)but-3-yn-1-one
CID 63661122
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709

Frequently Asked Questions

What is the IUPAC name of [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate (CID 174772549) is [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCC(=O)c1cc(F)ccc1F.
What is the InChIKey of [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate?
The InChIKey is JKRPJXRHTCBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,3)12(18)19-16-7-11(17)9-6-8(14)4-5-10(9)15/h4-6,16H,7H2,1-3H3.
What are the key properties of [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate?
[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate has a molecular weight of 271.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174772549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).