ethyl 4,4,4-trifluorobutanoate

C6H9F3O2 — CID 2733273

IUPACethyl 4,4,4-trifluorobutanoate
SMILESCCOC(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3
InChIKeyPSRZMXNNQTWAGB-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.89
Rot. Bonds3

About ethyl 4,4,4-trifluorobutanoate

ethyl 4,4,4-trifluorobutanoate (PubChem CID 2733273) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluorobutanoate
PubChem CID2733273
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Nameethyl 4,4,4-trifluorobutanoate
SMILESCCOC(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3
InChIKeyPSRZMXNNQTWAGB-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 4,4,4-trifluorobutanoate (CID 2733273) is ethyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluorobutanoate is CCOC(=O)CCC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluorobutanoate?
The InChIKey is PSRZMXNNQTWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3.
What are the key properties of ethyl 4,4,4-trifluorobutanoate?
ethyl 4,4,4-trifluorobutanoate has a molecular weight of 170.13 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 2733273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).