[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate

C11H9F11O2 — CID 102083174

IUPAC[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F11O2/c1-4(2)7(23)24-3-5(8(12,13)11(20,21)22)6(9(14,15)16)10(17,18)19/h5-6H,1,3H2,2H3
InChIKeyFTXISTFFEAAVOL-UHFFFAOYSA-N
MW382.17 g/mol
LogP4.66
Rot. Bonds5

About [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate

[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate (PubChem CID 102083174) has the molecular formula C11H9F11O2 and a molecular weight of 382.17 g/mol. Its IUPAC name is [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
PubChem CID102083174
Molecular FormulaC11H9F11O2
Molecular Weight382.17 g/mol
Exact Mass382.04
IUPAC Name[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F11O2/c1-4(2)7(23)24-3-5(8(12,13)11(20,21)22)6(9(14,15)16)10(17,18)19/h5-6H,1,3H2,2H3
InChIKeyFTXISTFFEAAVOL-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
2,3,3,4,5,5,6,6,7,7-decafluoroheptyl 2-methylprop-2-enoate
CID 18477233
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate (CID 102083174) is [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate?
The InChIKey is FTXISTFFEAAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O2/c1-4(2)7(23)24-3-5(8(12,13)11(20,21)22)6(9(14,15)16)10(17,18)19/h5-6H,1,3H2,2H3.
What are the key properties of [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate?
[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate has a molecular weight of 382.17 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 102083174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).