(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate

C23H35F3O4 — CID 158786639

IUPAC(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(OC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2.C10H20O2/c1-3-9(2)10-4-6-11(7-5-10)18-12(17)8-13(14,15)16;1-7-10(5,6)8(11)12-9(2,3)4/h4-7,9H,3,8H2,1-2H3;7H2,1-6H3
InChIKeyIRTNSYPIWDJTOW-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.82
Rot. Bonds6

About (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate

(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate (PubChem CID 158786639) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
PubChem CID158786639
Molecular FormulaC23H35F3O4
Molecular Weight432.52 g/mol
Exact Mass432.25
IUPAC Name(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(OC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2.C10H20O2/c1-3-9(2)10-4-6-11(7-5-10)18-12(17)8-13(14,15)16;1-7-10(5,6)8(11)12-9(2,3)4/h4-7,9H,3,8H2,1-2H3;7H2,1-6H3
InChIKeyIRTNSYPIWDJTOW-UHFFFAOYSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;1-butan-2-yl-4-[1,1,1-trifluoro-2-(1-methoxyethoxy)propan-2-yl]benzene;tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl]oxyacetate;[4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 161210691
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate?
The IUPAC name of (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate (CID 158786639) is (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(OC(=O)CC(F)(F)F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate?
The InChIKey is IRTNSYPIWDJTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2.C10H20O2/c1-3-9(2)10-4-6-11(7-5-10)18-12(17)8-13(14,15)16;1-7-10(5,6)8(11)12-9(2,3)4/h4-7,9H,3,8H2,1-2H3;7H2,1-6H3.
What are the key properties of (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate?
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate has a molecular weight of 432.52 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158786639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).