tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate

C16H21F3O2 — CID 58074550

IUPACtert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)C(C)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-10-6-8-12(9-7-10)13(11(2)16(17,18)19)14(20)21-15(3,4)5/h6-9,11,13H,1-5H3
InChIKeyNYXYSEGVPSAUED-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate

tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate (PubChem CID 58074550) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
PubChem CID58074550
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Nametert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)C(C)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-10-6-8-12(9-7-10)13(11(2)16(17,18)19)14(20)21-15(3,4)5/h6-9,11,13H,1-5H3
InChIKeyNYXYSEGVPSAUED-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347
5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid
CID 58136361
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
CID 58136426
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate?
The IUPAC name of tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate (CID 58074550) is tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate.
What is the SMILES notation for tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate?
The canonical SMILES for tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate is Cc1ccc(C(C(=O)OC(C)(C)C)C(C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate?
The InChIKey is NYXYSEGVPSAUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-10-6-8-12(9-7-10)13(11(2)16(17,18)19)14(20)21-15(3,4)5/h6-9,11,13H,1-5H3.
What are the key properties of tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate?
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate has a molecular weight of 302.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate is sourced from PubChem (CID 58074550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).