(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

C44H55F9O7 — CID 161053118

IUPAC(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
SMILESCCC(C)C(=O)Oc1ccc(C2(O)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H22O3.C15H16F6O3.C13H17F3O/c1-3-12(2)15(17)19-14-8-6-13(7-9-14)16(18)10-4-5-11-16;1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h6-9,12,18H,3-5,10-11H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;5-9,17H,4H2,1-3H3
InChIKeyUCJZFCAPWZVAAE-UHFFFAOYSA-N
MW866.90 g/mol
LogP11.47
Rot. Bonds12

About (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

(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 (PubChem CID 161053118) has the molecular formula C44H55F9O7 and a molecular weight of 866.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161053118
Molecular FormulaC44H55F9O7
Molecular Weight866.90 g/mol
Exact Mass866.38
IUPAC Name(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
SMILESCCC(C)C(=O)Oc1ccc(C2(O)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H22O3.C15H16F6O3.C13H17F3O/c1-3-12(2)15(17)19-14-8-6-13(7-9-14)16(18)10-4-5-11-16;1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h6-9,12,18H,3-5,10-11H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;5-9,17H,4H2,1-3H3
InChIKeyUCJZFCAPWZVAAE-UHFFFAOYSA-N
XLogP11.47
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.90
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
[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-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90208533
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90208532
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 160658517
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
CID 147854880
2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate
CID 158994248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)C(=O)Oc1ccc(C2(O)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.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;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[4-(1-hydroxycyclopentyl)phenyl] 2-methylbutanoate?
The InChIKey is UCJZFCAPWZVAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C15H16F6O3.C13H17F3O/c1-3-12(2)15(17)19-14-8-6-13(7-9-14)16(18)10-4-5-11-16;1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h6-9,12,18H,3-5,10-11H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;5-9,17H,4H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 866.90 g/mol, XLogP of 11.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[4-(1-hydroxycyclopentyl)phenyl] 2-methylbutanoate is sourced from PubChem (CID 161053118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).