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

C18H31F3O3 — CID 59105743

IUPAC[2-(4-butan-2-ylcyclohexyl)-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/C18H31F3O3/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/h12-14H,7-11H2,1-6H3
InChIKeyWKXBUSKOEMGNIX-UHFFFAOYSA-N
MW352.44 g/mol
LogP6.11
Rot. Bonds4

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

[2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (PubChem CID 59105743) has the molecular formula C18H31F3O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
PubChem CID59105743
Molecular FormulaC18H31F3O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Name[2-(4-butan-2-ylcyclohexyl)-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/C18H31F3O3/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/h12-14H,7-11H2,1-6H3
InChIKeyWKXBUSKOEMGNIX-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (CID 59105743) is [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(4-butan-2-ylcyclohexyl)-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-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is WKXBUSKOEMGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O3/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/h12-14H,7-11H2,1-6H3.
What are the key properties of [2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
[2-(4-butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 352.44 g/mol, XLogP of 6.11, 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-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 59105743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).