[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate

C8H11F5O2 — CID 153060888

IUPAC[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2/c1-4(2)6(14)15-5(3)7(9,10)8(11,12)13/h4-5H,1-3H3/t5-/m0/s1
InChIKeyVJKPZKUOJZLDRW-YFKPBYRVSA-N
MW234.16 g/mol
LogP2.77
Rot. Bonds3

About [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate

[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate (PubChem CID 153060888) has the molecular formula C8H11F5O2 and a molecular weight of 234.16 g/mol. Its IUPAC name is [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
PubChem CID153060888
Molecular FormulaC8H11F5O2
Molecular Weight234.16 g/mol
Exact Mass234.07
IUPAC Name[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2/c1-4(2)6(14)15-5(3)7(9,10)8(11,12)13/h4-5H,1-3H3/t5-/m0/s1
InChIKeyVJKPZKUOJZLDRW-YFKPBYRVSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
CID 87652814
propan-2-yl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798173
[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate
CID 141357674
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate?
The IUPAC name of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate (CID 153060888) is [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](C)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate?
The InChIKey is VJKPZKUOJZLDRW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F5O2/c1-4(2)6(14)15-5(3)7(9,10)8(11,12)13/h4-5H,1-3H3/t5-/m0/s1.
What are the key properties of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate?
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate has a molecular weight of 234.16 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 [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 153060888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).