ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate

C13H22F3NO3 — CID 116538223

IUPACethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-20-11(19)9(12(2,3)4)10(18)17-8-6-7-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyUXSMMSFARHMUDO-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.67
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate (PubChem CID 116538223) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate
PubChem CID116538223
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-20-11(19)9(12(2,3)4)10(18)17-8-6-7-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyUXSMMSFARHMUDO-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate (CID 116538223) is ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate?
The InChIKey is UXSMMSFARHMUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-20-11(19)9(12(2,3)4)10(18)17-8-6-7-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate is sourced from PubChem (CID 116538223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).