(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane

C12H19F5O2 — CID 91054044

IUPAC(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
SMILESC=C(C)C(=O)OCC(C)CF.FCCCC(F)(F)F
InChIInChI=1S/C8H13FO2.C4H6F4/c1-6(2)8(10)11-5-7(3)4-9;5-3-1-2-4(6,7)8/h7H,1,4-5H2,2-3H3;1-3H2
InChIKeyKEMFSTMYJAZUAN-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.01
Rot. Bonds6

About (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane

(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane (PubChem CID 91054044) has the molecular formula C12H19F5O2 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane.

Molecular Properties

Compound Name(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
PubChem CID91054044
Molecular FormulaC12H19F5O2
Molecular Weight290.27 g/mol
Exact Mass290.13
IUPAC Name(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
SMILESC=C(C)C(=O)OCC(C)CF.FCCCC(F)(F)F
InChIInChI=1S/C8H13FO2.C4H6F4/c1-6(2)8(10)11-5-7(3)4-9;5-3-1-2-4(6,7)8/h7H,1,4-5H2,2-3H3;1-3H2
InChIKeyKEMFSTMYJAZUAN-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane?
The IUPAC name of (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane (CID 91054044) is (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane.
What is the SMILES notation for (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane?
The canonical SMILES for (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane is C=C(C)C(=O)OCC(C)CF.FCCCC(F)(F)F.
What is the InChIKey of (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane?
The InChIKey is KEMFSTMYJAZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2.C4H6F4/c1-6(2)8(10)11-5-7(3)4-9;5-3-1-2-4(6,7)8/h7H,1,4-5H2,2-3H3;1-3H2.
What are the key properties of (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane?
(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane has a molecular weight of 290.27 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane is sourced from PubChem (CID 91054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).