[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

C70H101F9O11 — CID 161210691

IUPAC[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
SMILESCCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(C)OC)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OCC(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3O3.C18H25F3O3.C17H26O3.C16H23F3O2/c1-7-13(2)14-8-10-15(11-9-14)18(6,19(20,21)22)24-12-16(23)25-17(3,4)5;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-6-11(2)13-7-9-14(10-8-13)15(4,16(17,18)19)21-12(3)20-5/h8-11,13H,7,12H2,1-6H3;8-12H,7H2,1-6H3;9-12H,7-8H2,1-6H3;7-12H,6H2,1-5H3
InChIKeyUWEOLDKPNYWETD-UHFFFAOYSA-N
MW1289.55 g/mol
LogP20.85
Rot. Bonds22

About [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

[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 (PubChem CID 161210691) has the molecular formula C70H101F9O11 and a molecular weight of 1289.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161210691
Molecular FormulaC70H101F9O11
Molecular Weight1289.55 g/mol
Exact Mass1288.72
IUPAC Name[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
SMILESCCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(C)OC)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OCC(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3O3.C18H25F3O3.C17H26O3.C16H23F3O2/c1-7-13(2)14-8-10-15(11-9-14)18(6,19(20,21)22)24-12-16(23)25-17(3,4)5;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-6-11(2)13-7-9-14(10-8-13)15(4,16(17,18)19)21-12(3)20-5/h8-11,13H,7,12H2,1-6H3;8-12H,7H2,1-6H3;9-12H,7-8H2,1-6H3;7-12H,6H2,1-5H3
InChIKeyUWEOLDKPNYWETD-UHFFFAOYSA-N
XLogP20.85
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.55
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(C)OC)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OCC(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of [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?
The InChIKey is UWEOLDKPNYWETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3.C18H25F3O3.C17H26O3.C16H23F3O2/c1-7-13(2)14-8-10-15(11-9-14)18(6,19(20,21)22)24-12-16(23)25-17(3,4)5;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-6-11(2)13-7-9-14(10-8-13)15(4,16(17,18)19)21-12(3)20-5/h8-11,13H,7,12H2,1-6H3;8-12H,7H2,1-6H3;9-12H,7-8H2,1-6H3;7-12H,6H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 1289.55 g/mol, XLogP of 20.85, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161210691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).