[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate

C18H25F3O3 — CID 23533183

IUPAC[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O3/c1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5/h8-12H,7H2,1-6H3
InChIKeyNPQAMVJYHUNVTH-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.93
Rot. Bonds4

About [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate

[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (PubChem CID 23533183) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
PubChem CID23533183
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O3/c1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5/h8-12H,7H2,1-6H3
InChIKeyNPQAMVJYHUNVTH-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene
CID 58364107
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
1-butan-2-yl-4-[1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 20771640
[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
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane
CID 159656414
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765898
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (CID 23533183) is [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is CCC(C)c1ccc(C(C)(OC(=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?
The InChIKey is NPQAMVJYHUNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5/h8-12H,7H2,1-6H3.
What are the key properties of [2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 346.39 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 23533183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).