[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H32F6O3 — CID 89000437

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CC1(C)C
InChIInChI=1S/C22H32F6O3/c1-17(2,3)10-19(11-18(19,4)5)16(29)31-15-8-12-6-13(14(15)7-12)9-20(30,21(23,24)25)22(26,27)28/h12-15,30H,6-11H2,1-5H3
InChIKeyISTMGYNGERMQQJ-UHFFFAOYSA-N
MW458.48 g/mol
LogP6.04
Rot. Bonds5

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89000437) has the molecular formula C22H32F6O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89000437
Molecular FormulaC22H32F6O3
Molecular Weight458.48 g/mol
Exact Mass458.23
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CC1(C)C
InChIInChI=1S/C22H32F6O3/c1-17(2,3)10-19(11-18(19,4)5)16(29)31-15-8-12-6-13(14(15)7-12)9-20(30,21(23,24)25)22(26,27)28/h12-15,30H,6-11H2,1-5H3
InChIKeyISTMGYNGERMQQJ-UHFFFAOYSA-N
XLogP6.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89000437) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CC1(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CC1(C)C.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ISTMGYNGERMQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F6O3/c1-17(2,3)10-19(11-18(19,4)5)16(29)31-15-8-12-6-13(14(15)7-12)9-20(30,21(23,24)25)22(26,27)28/h12-15,30H,6-11H2,1-5H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89000437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).