bis(6,6,6-trifluorohexyl) carbonate

C13H20F6O3 — CID 175170485

IUPACbis(6,6,6-trifluorohexyl) carbonate
SMILESO=C(OCCCCCC(F)(F)F)OCCCCCC(F)(F)F
InChIInChI=1S/C13H20F6O3/c14-12(15,16)7-3-1-5-9-21-11(20)22-10-6-2-4-8-13(17,18)19/h1-10H2
InChIKeyFHSAQEJGCKQMOE-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.39
Rot. Bonds10

About bis(6,6,6-trifluorohexyl) carbonate

bis(6,6,6-trifluorohexyl) carbonate (PubChem CID 175170485) has the molecular formula C13H20F6O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is bis(6,6,6-trifluorohexyl) carbonate.

Molecular Properties

Compound Namebis(6,6,6-trifluorohexyl) carbonate
PubChem CID175170485
Molecular FormulaC13H20F6O3
Molecular Weight338.29 g/mol
Exact Mass338.13
IUPAC Namebis(6,6,6-trifluorohexyl) carbonate
SMILESO=C(OCCCCCC(F)(F)F)OCCCCCC(F)(F)F
InChIInChI=1S/C13H20F6O3/c14-12(15,16)7-3-1-5-9-21-11(20)22-10-6-2-4-8-13(17,18)19/h1-10H2
InChIKeyFHSAQEJGCKQMOE-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3,3-trifluoropropyl carbonate
CID 134583803
6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
CID 167145010
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
bis(6-aminohexyl) carbonate
CID 87932900
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
6,6,6-trifluorohexyl dihydrogen phosphate
CID 87919212
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
heptyl octyl carbonate
CID 21498015

Frequently Asked Questions

What is the IUPAC name of bis(6,6,6-trifluorohexyl) carbonate?
The IUPAC name of bis(6,6,6-trifluorohexyl) carbonate (CID 175170485) is bis(6,6,6-trifluorohexyl) carbonate.
What is the SMILES notation for bis(6,6,6-trifluorohexyl) carbonate?
The canonical SMILES for bis(6,6,6-trifluorohexyl) carbonate is O=C(OCCCCCC(F)(F)F)OCCCCCC(F)(F)F.
What is the InChIKey of bis(6,6,6-trifluorohexyl) carbonate?
The InChIKey is FHSAQEJGCKQMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3/c14-12(15,16)7-3-1-5-9-21-11(20)22-10-6-2-4-8-13(17,18)19/h1-10H2.
What are the key properties of bis(6,6,6-trifluorohexyl) carbonate?
bis(6,6,6-trifluorohexyl) carbonate has a molecular weight of 338.29 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,6,6-trifluorohexyl) carbonate is sourced from PubChem (CID 175170485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).