methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate

C12H18F6O3 — CID 58841686

IUPACmethyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
SMILESCCCC(F)(F)C(CC(F)CC)(OC(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-4-6-11(14,15)10(12(16,17)18,7-8(13)5-2)21-9(19)20-3/h8H,4-7H2,1-3H3
InChIKeyBLMJLHFGSXUGFJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.64
Rot. Bonds7

About methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate

methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate (PubChem CID 58841686) has the molecular formula C12H18F6O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate.

Molecular Properties

Compound Namemethyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
PubChem CID58841686
Molecular FormulaC12H18F6O3
Molecular Weight324.26 g/mol
Exact Mass324.12
IUPAC Namemethyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
SMILESCCCC(F)(F)C(CC(F)CC)(OC(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-4-6-11(14,15)10(12(16,17)18,7-8(13)5-2)21-9(19)20-3/h8H,4-7H2,1-3H3
InChIKeyBLMJLHFGSXUGFJ-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 20756292
2,2,4,4,7-Pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane
CID 20764965
1,5,5,7,7-Pentafluoro-4-(methoxymethoxy)-2-methyl-4-(trifluoromethyl)octane
CID 20781750
4-(Ethoxymethoxy)-1,5,5,7,7-pentafluoro-2-methyl-4-(trifluoromethyl)octane
CID 20781756
Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 21020798
Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl] carbonate
CID 57673556
Tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate
CID 58205697
1,1,1-Trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
CID 58205898
2,2,4,4,7-Pentafluoro-5-(2-methoxyethoxymethoxy)-5-(trifluoromethyl)nonane
CID 59189159
(3,5-Difluoro-2,3-dimethylhexan-2-yl) methyl carbonate
CID 59289685
(3,3,4,4,5,5,6-Heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate
CID 59289686
Bis(3,5-difluoro-2,3-dimethylhexan-2-yl) carbonate
CID 59289689

Frequently Asked Questions

What is the IUPAC name of methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The IUPAC name of methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate (CID 58841686) is methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate.
What is the SMILES notation for methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The canonical SMILES for methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate is CCCC(F)(F)C(CC(F)CC)(OC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The InChIKey is BLMJLHFGSXUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3/c1-4-6-11(14,15)10(12(16,17)18,7-8(13)5-2)21-9(19)20-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate has a molecular weight of 324.26 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate is sourced from PubChem (CID 58841686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).