[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate

C18H23F3O2 — CID 89477194

IUPAC[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H23F3O2/c1-11(2)16(22)23-17(12(3)4,13(5)6)14-7-9-15(10-8-14)18(19,20)21/h7-10,12-13H,1H2,2-6H3
InChIKeyDKHMETIQQPQXIK-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.33
Rot. Bonds5

About [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate

[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 89477194) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
PubChem CID89477194
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H23F3O2/c1-11(2)16(22)23-17(12(3)4,13(5)6)14-7-9-15(10-8-14)18(19,20)21/h7-10,12-13H,1H2,2-6H3
InChIKeyDKHMETIQQPQXIK-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.33
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

[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate
CID 89476156
tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
CID 140505126
2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate
CID 158477924
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate
CID 89476022
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate (CID 89477194) is [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C.
What is the InChIKey of [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is DKHMETIQQPQXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-11(2)16(22)23-17(12(3)4,13(5)6)14-7-9-15(10-8-14)18(19,20)21/h7-10,12-13H,1H2,2-6H3.
What are the key properties of [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate?
[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89477194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).