[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate

C15H14F3I3O2 — CID 140917261

IUPAC[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C15H14F3I3O2/c1-8(2)13(22)23-14(3,4-5-15(16,17)18)9-6-10(19)12(21)11(20)7-9/h6-7H,1,4-5H2,2-3H3
InChIKeyGNVRBMZHPANKAA-UHFFFAOYSA-N
MW663.98 g/mol
LogP6.18
Rot. Bonds5

About [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate

[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 140917261) has the molecular formula C15H14F3I3O2 and a molecular weight of 663.98 g/mol. Its IUPAC name is [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate
PubChem CID140917261
Molecular FormulaC15H14F3I3O2
Molecular Weight663.98 g/mol
Exact Mass663.81
IUPAC Name[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C15H14F3I3O2/c1-8(2)13(22)23-14(3,4-5-15(16,17)18)9-6-10(19)12(21)11(20)7-9/h6-7H,1,4-5H2,2-3H3
InChIKeyGNVRBMZHPANKAA-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.98
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate
CID 140917265
[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
CID 90369646
[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369506
2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
CID 101240629
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate
CID 90369637
2-[dimethyl(3,3,3-trifluoropropylsilyloxy)silyl]propan-2-yl 2-methylprop-2-enoate
CID 123513467
[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
CID 147888931
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776
(5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl) 2-methylprop-2-enoate
CID 147136545

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate (CID 140917261) is [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC(F)(F)F)c1cc(I)c(I)c(I)c1.
What is the InChIKey of [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is GNVRBMZHPANKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3I3O2/c1-8(2)13(22)23-14(3,4-5-15(16,17)18)9-6-10(19)12(21)11(20)7-9/h6-7H,1,4-5H2,2-3H3.
What are the key properties of [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate?
[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 663.98 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140917261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).