tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate

C18H28F6O3 — CID 23520710

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate
SMILESCCCC1CC(C)CC1CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H28F6O3/c1-6-7-12-8-11(2)9-13(12)10-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyMYYQXYWLEOWLQV-UHFFFAOYSA-N
MW406.41 g/mol
LogP6.65
Rot. Bonds5

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate (PubChem CID 23520710) has the molecular formula C18H28F6O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate
PubChem CID23520710
Molecular FormulaC18H28F6O3
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate
SMILESCCCC1CC(C)CC1CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H28F6O3/c1-6-7-12-8-11(2)9-13(12)10-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyMYYQXYWLEOWLQV-UHFFFAOYSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate with MolForge

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Related Compounds

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
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743962
Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
Tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 21053462
[2-(2-Bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
[4-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
CID 22336821
[3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
CID 22976691
[2-(2-Bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22976692
Tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 23520695
1-Ethyl-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclopentane
CID 57723671
Tert-butyl [2-[(2,4-dimethylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 57806683

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate (CID 23520710) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate is CCCC1CC(C)CC1CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate?
The InChIKey is MYYQXYWLEOWLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O3/c1-6-7-12-8-11(2)9-13(12)10-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate has a molecular weight of 406.41 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate is sourced from PubChem (CID 23520710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).