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

C16H25F3O3 — CID 22976691

IUPAC[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C16H25F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h10-12H,5-9H2,1-4H3
InChIKeyLUVJYXWTNMKQLS-UHFFFAOYSA-N
MW322.37 g/mol
LogP5.09
Rot. Bonds3

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

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 22976691) has the molecular formula C16H25F3O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
PubChem CID22976691
Molecular FormulaC16H25F3O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C16H25F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h10-12H,5-9H2,1-4H3
InChIKeyLUVJYXWTNMKQLS-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 18439565
5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobicyclo[2.2.1]heptane
CID 20743916
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]bicyclo[2.2.1]heptane
CID 20743923
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743925
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20743926
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743932
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743933
5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743960

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate (CID 22976691) is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The InChIKey is LUVJYXWTNMKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h10-12H,5-9H2,1-4H3.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 322.37 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22976691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).