1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate

C8H12F4O2 — CID 88981405

IUPAC1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)F)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-4-7(3,8(10,11)12)6(13)14-5(2)9/h5H,4H2,1-3H3
InChIKeyFQYCREYHJPFITI-UHFFFAOYSA-N
MW216.17 g/mol
LogP2.82
Rot. Bonds3

About 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate

1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 88981405) has the molecular formula C8H12F4O2 and a molecular weight of 216.17 g/mol. Its IUPAC name is 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID88981405
Molecular FormulaC8H12F4O2
Molecular Weight216.17 g/mol
Exact Mass216.08
IUPAC Name1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)F)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-4-7(3,8(10,11)12)6(13)14-5(2)9/h5H,4H2,1-3H3
InChIKeyFQYCREYHJPFITI-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58789609
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 67963938
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91281907
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935

Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate (CID 88981405) is 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)F)C(F)(F)F.
What is the InChIKey of 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is FQYCREYHJPFITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O2/c1-4-7(3,8(10,11)12)6(13)14-5(2)9/h5H,4H2,1-3H3.
What are the key properties of 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 216.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 88981405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).