(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate

C7H6F6O3 — CID 174727333

IUPAC(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F6O3/c1-3(2)4(14)16-7(13,15)5(8,9)6(10,11)12/h15H,1H2,2H3
InChIKeyDGQQQBJAJFPTPX-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.92
Rot. Bonds3

About (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate

(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate (PubChem CID 174727333) has the molecular formula C7H6F6O3 and a molecular weight of 252.11 g/mol. Its IUPAC name is (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
PubChem CID174727333
Molecular FormulaC7H6F6O3
Molecular Weight252.11 g/mol
Exact Mass252.02
IUPAC Name(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F6O3/c1-3(2)4(14)16-7(13,15)5(8,9)6(10,11)12/h15H,1H2,2H3
InChIKeyDGQQQBJAJFPTPX-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
CID 89172038
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
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-methylprop-2-enoate;2-methylbut-2-enoic acid
CID 173154278
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
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
CID 159792951
[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate
CID 87579499

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate?
The IUPAC name of (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate (CID 174727333) is (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate?
The InChIKey is DGQQQBJAJFPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O3/c1-3(2)4(14)16-7(13,15)5(8,9)6(10,11)12/h15H,1H2,2H3.
What are the key properties of (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate?
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate has a molecular weight of 252.11 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate is sourced from PubChem (CID 174727333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).