ethyl 2-(trifluoromethyl)butanoate

C7H11F3O2 — CID 10375114

IUPACethyl 2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyPZBFWLHXZOLQTQ-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.14
Rot. Bonds3

About ethyl 2-(trifluoromethyl)butanoate

ethyl 2-(trifluoromethyl)butanoate (PubChem CID 10375114) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)butanoate
PubChem CID10375114
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyPZBFWLHXZOLQTQ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-(trifluoromethyl)butanoate (CID 10375114) is ethyl 2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-(trifluoromethyl)butanoate is CCOC(=O)C(CC)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)butanoate?
The InChIKey is PZBFWLHXZOLQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(trifluoromethyl)butanoate?
ethyl 2-(trifluoromethyl)butanoate has a molecular weight of 184.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)butanoate is sourced from PubChem (CID 10375114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).