tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate

C18H23F3O2 — CID 20710305

IUPACtert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O2/c1-6-13-7-9-14(10-8-13)11-12-17(5,18(19,20)21)15(22)23-16(2,3)4/h6-10H,1,11-12H2,2-5H3
InChIKeyCKXAJQREKUKICS-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20710305) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20710305
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O2/c1-6-13-7-9-14(10-8-13)11-12-17(5,18(19,20)21)15(22)23-16(2,3)4/h6-10H,1,11-12H2,2-5H3
InChIKeyCKXAJQREKUKICS-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
1-ethenyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
CID 155899402
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 89207567
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
tert-butyl N-[1-[2-(4-ethenylphenyl)acetyl]azetidin-3-yl]carbamate
CID 172648323
cyclohexyl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate;propan-2-yl 2-[2-(4-ethenylphenyl)ethyl]-2-methyl-3-oxobutanoate
CID 90730108
pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
CID 58427599
1-(4-ethenylphenyl)pentan-3-one
CID 20804902
2-(4-ethenylphenyl)ethyl 2,2-difluoroacetate
CID 154622094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate (CID 20710305) is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate is C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is CKXAJQREKUKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-6-13-7-9-14(10-8-13)11-12-17(5,18(19,20)21)15(22)23-16(2,3)4/h6-10H,1,11-12H2,2-5H3.
What are the key properties of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 328.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20710305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).