ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate

C12H12F3NO3 — CID 112743058

IUPACethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NCc1ccccc1F
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)12(14,15)10(17)16-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyVYVALDINFBOUHE-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.64
Rot. Bonds5

About ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate

ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate (PubChem CID 112743058) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate
PubChem CID112743058
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NCc1ccccc1F
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)12(14,15)10(17)16-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyVYVALDINFBOUHE-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-fluorophenyl)methyl]-2-methylbutanamide
CID 79796502
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
2-bromo-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 82109819
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108962409
ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate
CID 114834438
ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
CID 42583501
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
ethyl [4-[(2-fluorophenyl)methylcarbamoylamino]phenyl] carbonate
CID 108865684
N-[(2-fluorophenyl)methyl]carbamoyl bromide
CID 115193660

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate (CID 112743058) is ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)NCc1ccccc1F.
What is the InChIKey of ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is VYVALDINFBOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-19-11(18)12(14,15)10(17)16-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate?
ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 275.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 112743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).