ethyl 3,3,3-trifluoro-2-methylpropanoate

C6H9F3O2 — CID 13183700

IUPACethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-11-5(10)4(2)6(7,8)9/h4H,3H2,1-2H3
InChIKeyYEGQIYLYDBUDBB-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.75
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-methylpropanoate

ethyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 13183700) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID13183700
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Nameethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-11-5(10)4(2)6(7,8)9/h4H,3H2,1-2H3
InChIKeyYEGQIYLYDBUDBB-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.75
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-trifluoro-2-methylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-methylpropanoate (CID 13183700) is ethyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-methylpropanoate is CCOC(=O)C(C)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is YEGQIYLYDBUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-3-11-5(10)4(2)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-methylpropanoate?
ethyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 170.13 g/mol, XLogP of 1.75, 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-trifluoro-2-methylpropanoate is sourced from PubChem (CID 13183700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).