tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate

C18H28F4O3 — CID 58205809

IUPACtert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate
SMILESCC1C2CC(C1C)C(F)(CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C2
InChIInChI=1S/C18H28F4O3/c1-10-11(2)13-7-12(10)8-17(13,19)9-16(6,18(20,21)22)25-14(23)24-15(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyIFDRVNIZSJRJTR-UHFFFAOYSA-N
MW368.41 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate

tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate (PubChem CID 58205809) has the molecular formula C18H28F4O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate
PubChem CID58205809
Molecular FormulaC18H28F4O3
Molecular Weight368.41 g/mol
Exact Mass368.20
IUPAC Nametert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate
SMILESCC1C2CC(C1C)C(F)(CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C2
InChIInChI=1S/C18H28F4O3/c1-10-11(2)13-7-12(10)8-17(13,19)9-16(6,18(20,21)22)25-14(23)24-15(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyIFDRVNIZSJRJTR-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate (CID 58205809) is tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate is CC1C2CC(C1C)C(F)(CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C2.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate?
The InChIKey is IFDRVNIZSJRJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4O3/c1-10-11(2)13-7-12(10)8-17(13,19)9-16(6,18(20,21)22)25-14(23)24-15(3,4)5/h10-13H,7-9H2,1-6H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate has a molecular weight of 368.41 g/mol, XLogP of 5.67, 3 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-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate is sourced from PubChem (CID 58205809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).