ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate

C7H11F2NO3 — CID 121234648

IUPACethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N(C)C
InChIInChI=1S/C7H11F2NO3/c1-4-13-6(12)7(8,9)5(11)10(2)3/h4H2,1-3H3
InChIKeyUYFGHEQKEYHZIF-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.27
Rot. Bonds3

About ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate

ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate (PubChem CID 121234648) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate
PubChem CID121234648
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Nameethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N(C)C
InChIInChI=1S/C7H11F2NO3/c1-4-13-6(12)7(8,9)5(11)10(2)3/h4H2,1-3H3
InChIKeyUYFGHEQKEYHZIF-UHFFFAOYSA-N
XLogP0.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(dimethylcarbamoyl)acetate
CID 11679835
Ethyl 3-(dimethylamino)-3-oxopropanoate
CID 258391
methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate
CID 126669201
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
N,N-dimethyl-3-(trifluoromethoxy)propanamide
CID 175904819
[3-(Dimethylamino)-3-oxopropyl] acetate
CID 131851081
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
Methyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54978348
Ethyl 3-[methyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 55206741
Ethyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 61796931
Ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 61959842

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate (CID 121234648) is ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate?
The InChIKey is UYFGHEQKEYHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-4-13-6(12)7(8,9)5(11)10(2)3/h4H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate has a molecular weight of 195.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 121234648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).