fluoro 2-fluoro-2-(trifluoromethyl)butanoate

C5H5F5O2 — CID 57470647

IUPACfluoro 2-fluoro-2-(trifluoromethyl)butanoate
SMILESCCC(F)(C(=O)OF)C(F)(F)F
InChIInChI=1S/C5H5F5O2/c1-2-4(6,3(11)12-10)5(7,8)9/h2H2,1H3
InChIKeyNNGGNPSCECCDHR-UHFFFAOYSA-N
MW192.08 g/mol
LogP2.09
Rot. Bonds2

About fluoro 2-fluoro-2-(trifluoromethyl)butanoate

fluoro 2-fluoro-2-(trifluoromethyl)butanoate (PubChem CID 57470647) has the molecular formula C5H5F5O2 and a molecular weight of 192.08 g/mol. Its IUPAC name is fluoro 2-fluoro-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namefluoro 2-fluoro-2-(trifluoromethyl)butanoate
PubChem CID57470647
Molecular FormulaC5H5F5O2
Molecular Weight192.08 g/mol
Exact Mass192.02
IUPAC Namefluoro 2-fluoro-2-(trifluoromethyl)butanoate
SMILESCCC(F)(C(=O)OF)C(F)(F)F
InChIInChI=1S/C5H5F5O2/c1-2-4(6,3(11)12-10)5(7,8)9/h2H2,1H3
InChIKeyNNGGNPSCECCDHR-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.08
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

fluoro 2,3,3,3-tetrafluoro-2-(fluoromethyl)propanoate
CID 174409170
fluoro 4-amino-2,2-difluoro-4-oxobutanoate
CID 87725843
2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
CID 18359401
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2-fluoro-3-fluorooxy-2-methyl-3-oxopropanoic acid
CID 150240323
2-methylbutan-2-yl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672155
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704

Frequently Asked Questions

What is the IUPAC name of fluoro 2-fluoro-2-(trifluoromethyl)butanoate?
The IUPAC name of fluoro 2-fluoro-2-(trifluoromethyl)butanoate (CID 57470647) is fluoro 2-fluoro-2-(trifluoromethyl)butanoate.
What is the SMILES notation for fluoro 2-fluoro-2-(trifluoromethyl)butanoate?
The canonical SMILES for fluoro 2-fluoro-2-(trifluoromethyl)butanoate is CCC(F)(C(=O)OF)C(F)(F)F.
What is the InChIKey of fluoro 2-fluoro-2-(trifluoromethyl)butanoate?
The InChIKey is NNGGNPSCECCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O2/c1-2-4(6,3(11)12-10)5(7,8)9/h2H2,1H3.
What are the key properties of fluoro 2-fluoro-2-(trifluoromethyl)butanoate?
fluoro 2-fluoro-2-(trifluoromethyl)butanoate has a molecular weight of 192.08 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-fluoro-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 57470647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).