tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate

C16H26F6O3 — CID 89370331

IUPACtert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate
SMILESCCCC(CCC)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26F6O3/c1-6-8-11(9-7-2)10-14(15(17,18)19,16(20,21)22)25-12(23)24-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyDDZCLEWQGNNZNX-UHFFFAOYSA-N
MW380.37 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate

tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate (PubChem CID 89370331) has the molecular formula C16H26F6O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate
PubChem CID89370331
Molecular FormulaC16H26F6O3
Molecular Weight380.37 g/mol
Exact Mass380.18
IUPAC Nametert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate
SMILESCCCC(CCC)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26F6O3/c1-6-8-11(9-7-2)10-14(15(17,18)19,16(20,21)22)25-12(23)24-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyDDZCLEWQGNNZNX-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate (CID 89370331) is tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate is CCCC(CCC)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate?
The InChIKey is DDZCLEWQGNNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O3/c1-6-8-11(9-7-2)10-14(15(17,18)19,16(20,21)22)25-12(23)24-13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate has a molecular weight of 380.37 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate is sourced from PubChem (CID 89370331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).