ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate

C14H24F3NO3 — CID 116538224

IUPACethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H24F3NO3/c1-5-21-12(20)10(13(2,3)4)11(19)18-9-7-6-8-14(15,16)17/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyAERBRRAEMQAMAO-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.06
Rot. Bonds7

About ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate (PubChem CID 116538224) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate
PubChem CID116538224
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Nameethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H24F3NO3/c1-5-21-12(20)10(13(2,3)4)11(19)18-9-7-6-8-14(15,16)17/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyAERBRRAEMQAMAO-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.06
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-(5,5,5-trifluoropentylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate (CID 116538224) is ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate?
The InChIKey is AERBRRAEMQAMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-5-21-12(20)10(13(2,3)4)11(19)18-9-7-6-8-14(15,16)17/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate has a molecular weight of 311.34 g/mol, XLogP of 3.06, 7 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-(5,5,5-trifluoropentylcarbamoyl)butanoate is sourced from PubChem (CID 116538224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).