[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane

C17H17F9O4 — CID 158983898

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)Oc1cc(C(C)(O)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H13F9O4.CH4/c1-7(2)11(26)29-10-5-8(12(3,27)14(17,18)19)4-9(6-10)13(28,15(20,21)22)16(23,24)25;/h4-6,27-28H,1H2,2-3H3;1H4
InChIKeyJPIGXJGKIXPLES-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.89
Rot. Bonds4

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane (PubChem CID 158983898) has the molecular formula C17H17F9O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
PubChem CID158983898
Molecular FormulaC17H17F9O4
Molecular Weight456.30 g/mol
Exact Mass456.10
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)Oc1cc(C(C)(O)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H13F9O4.CH4/c1-7(2)11(26)29-10-5-8(12(3,27)14(17,18)19)4-9(6-10)13(28,15(20,21)22)16(23,24)25;/h4-6,27-28H,1H2,2-3H3;1H4
InChIKeyJPIGXJGKIXPLES-UHFFFAOYSA-N
XLogP4.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 152908096
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250869
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 58388534
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
CID 90070113
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(2-methylprop-2-enoic acid)
CID 87392148
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123721968
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane (CID 158983898) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane is C.C=C(C)C(=O)Oc1cc(C(C)(O)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane?
The InChIKey is JPIGXJGKIXPLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9O4.CH4/c1-7(2)11(26)29-10-5-8(12(3,27)14(17,18)19)4-9(6-10)13(28,15(20,21)22)16(23,24)25;/h4-6,27-28H,1H2,2-3H3;1H4.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane has a molecular weight of 456.30 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane is sourced from PubChem (CID 158983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).