ethyl 3,3,3-trifluoropropanoate

C5H7F3O2 — CID 2782349

IUPACethyl 3,3,3-trifluoropropanoate
SMILESCCOC(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyFMDMKDPUFQNVSH-UHFFFAOYSA-N
MW156.10 g/mol
LogP1.50
Rot. Bonds2

About ethyl 3,3,3-trifluoropropanoate

ethyl 3,3,3-trifluoropropanoate (PubChem CID 2782349) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoropropanoate
PubChem CID2782349
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Nameethyl 3,3,3-trifluoropropanoate
SMILESCCOC(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyFMDMKDPUFQNVSH-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 3,3,3-trifluoropropanoate (CID 2782349) is ethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoropropanoate is CCOC(=O)CC(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoropropanoate?
The InChIKey is FMDMKDPUFQNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoropropanoate?
ethyl 3,3,3-trifluoropropanoate has a molecular weight of 156.10 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 2782349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).