ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate

C10H16F3NO3 — CID 12506160

IUPACethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C(=O)N(CC)CC)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-14(5-2)8(15)7(10(11,12)13)9(16)17-6-3/h7H,4-6H2,1-3H3
InChIKeyVATSAGYIQXKZNR-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate

ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate (PubChem CID 12506160) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
PubChem CID12506160
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nameethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C(=O)N(CC)CC)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-14(5-2)8(15)7(10(11,12)13)9(16)17-6-3/h7H,4-6H2,1-3H3
InChIKeyVATSAGYIQXKZNR-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate (CID 12506160) is ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate is CCOC(=O)C(C(=O)N(CC)CC)C(F)(F)F.
What is the InChIKey of ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The InChIKey is VATSAGYIQXKZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-14(5-2)8(15)7(10(11,12)13)9(16)17-6-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate has a molecular weight of 255.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 12506160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).