(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C15H16F6O3 — CID 20826531

IUPAC(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H16F6O3/c1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21/h4-7,9,23H,3,8H2,1-2H3
InChIKeyLKZGGQGGLQRYAY-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.10
Rot. Bonds5

About (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 20826531) has the molecular formula C15H16F6O3 and a molecular weight of 358.28 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID20826531
Molecular FormulaC15H16F6O3
Molecular Weight358.28 g/mol
Exact Mass358.10
IUPAC Name(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H16F6O3/c1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21/h4-7,9,23H,3,8H2,1-2H3
InChIKeyLKZGGQGGLQRYAY-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate with MolForge

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Related Compounds

[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159334630
(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90208532
(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90208533
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[4-(1-hydroxycyclopentyl)phenyl] 2-methylbutanoate
CID 161053118
1-(4-butan-2-ylphenyl)-2-methylpropan-2-ol
CID 82126479
3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762066
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
2-amino-3-(4-butan-2-ylphenyl)propanamide
CID 116850831

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 20826531) is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is LKZGGQGGLQRYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O3/c1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21/h4-7,9,23H,3,8H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 358.28 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 20826531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).