ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate

C7H7F7O2 — CID 170871932

IUPACethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,6(9,10)11)7(12,13)14/h2-3H2,1H3
InChIKeyDACXCIJXKFYREX-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.77
Rot. Bonds3

About ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate

ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate (PubChem CID 170871932) has the molecular formula C7H7F7O2 and a molecular weight of 256.12 g/mol. Its IUPAC name is ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
PubChem CID170871932
Molecular FormulaC7H7F7O2
Molecular Weight256.12 g/mol
Exact Mass256.03
IUPAC Nameethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,6(9,10)11)7(12,13)14/h2-3H2,1H3
InChIKeyDACXCIJXKFYREX-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
CID 132579780
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate (CID 170871932) is ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate is CCOC(=O)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate?
The InChIKey is DACXCIJXKFYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,6(9,10)11)7(12,13)14/h2-3H2,1H3.
What are the key properties of ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate?
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate has a molecular weight of 256.12 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 170871932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).