tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate

C25H17F9O2Si — CID 140505126

IUPACtris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[Si](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F9O2Si/c1-15(2)22(35)36-37(19-9-3-16(4-10-19)23(26,27)28,20-11-5-17(6-12-20)24(29,30)31)21-13-7-18(8-14-21)25(32,33)34/h3-14H,1H2,2H3
InChIKeyQTDAUXKEYBKREW-UHFFFAOYSA-N
MW548.48 g/mol
LogP5.83
Rot. Bonds5

About tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate

tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate (PubChem CID 140505126) has the molecular formula C25H17F9O2Si and a molecular weight of 548.48 g/mol. Its IUPAC name is tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
PubChem CID140505126
Molecular FormulaC25H17F9O2Si
Molecular Weight548.48 g/mol
Exact Mass548.09
IUPAC Nametris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[Si](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F9O2Si/c1-15(2)22(35)36-37(19-9-3-16(4-10-19)23(26,27)28,20-11-5-17(6-12-20)24(29,30)31)21-13-7-18(8-14-21)25(32,33)34/h3-14H,1H2,2H3
InChIKeyQTDAUXKEYBKREW-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
CID 89477194
triphenylsilyl 2-(trifluoromethyl)prop-2-enoate
CID 163794375
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
1-prop-1-en-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 108910439
2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 102393226
2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
acetic acid;4-(trifluoromethyl)pyridine;hydrobromide
CID 174739301
CID 136881006
CID 136881006

Frequently Asked Questions

What is the IUPAC name of tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate?
The IUPAC name of tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate (CID 140505126) is tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate.
What is the SMILES notation for tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate?
The canonical SMILES for tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate is C=C(C)C(=O)O[Si](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate?
The InChIKey is QTDAUXKEYBKREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O2Si/c1-15(2)22(35)36-37(19-9-3-16(4-10-19)23(26,27)28,20-11-5-17(6-12-20)24(29,30)31)21-13-7-18(8-14-21)25(32,33)34/h3-14H,1H2,2H3.
What are the key properties of tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate?
tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate has a molecular weight of 548.48 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate is sourced from PubChem (CID 140505126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).