methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate

C10H13F7O3 — CID 59676505

IUPACmethyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
SMILESCCC(F)CC(OC(=O)OC)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C10H13F7O3/c1-3-6(12)4-8(10(15,16)17,9(13,14)5-11)20-7(18)19-2/h6H,3-5H2,1-2H3
InChIKeyXRRSZPYXXJBHGB-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.81
Rot. Bonds6

About methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate

methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate (PubChem CID 59676505) has the molecular formula C10H13F7O3 and a molecular weight of 314.20 g/mol. Its IUPAC name is methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
PubChem CID59676505
Molecular FormulaC10H13F7O3
Molecular Weight314.20 g/mol
Exact Mass314.08
IUPAC Namemethyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
SMILESCCC(F)CC(OC(=O)OC)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C10H13F7O3/c1-3-6(12)4-8(10(15,16)17,9(13,14)5-11)20-7(18)19-2/h6H,3-5H2,1-2H3
InChIKeyXRRSZPYXXJBHGB-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.81
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
Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 21020798
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
[4-Ethyl-2,2,3,4-tetrafluoro-1-(trifluoromethyl)cyclopentyl] methyl carbonate
CID 58820919
Methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 58841686
(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
(3,3,4,4,5,5,6-Heptafluoro-2-methylheptan-2-yl) methyl carbonate
CID 59289690
Tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 88868480

Frequently Asked Questions

What is the IUPAC name of methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate?
The IUPAC name of methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate (CID 59676505) is methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate.
What is the SMILES notation for methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate?
The canonical SMILES for methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate is CCC(F)CC(OC(=O)OC)(C(F)(F)F)C(F)(F)CF.
What is the InChIKey of methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate?
The InChIKey is XRRSZPYXXJBHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O3/c1-3-6(12)4-8(10(15,16)17,9(13,14)5-11)20-7(18)19-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate?
methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate has a molecular weight of 314.20 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate is sourced from PubChem (CID 59676505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).