1,1,3,3,6,6-hexafluorooctyl carbonate

C9H11F6O3- — CID 154502758

IUPAC1,1,3,3,6,6-hexafluorooctyl carbonate
SMILESCCC(F)(F)CCC(F)(F)CC(F)(F)OC(=O)[O-]
InChIInChI=1S/C9H12F6O3/c1-2-7(10,11)3-4-8(12,13)5-9(14,15)18-6(16)17/h2-5H2,1H3,(H,16,17)/p-1
InChIKeyUIDKLGYBJQMLOA-UHFFFAOYSA-M
MW281.17 g/mol
LogP2.79
Rot. Bonds7

About 1,1,3,3,6,6-hexafluorooctyl carbonate

1,1,3,3,6,6-hexafluorooctyl carbonate (PubChem CID 154502758) has the molecular formula C9H11F6O3- and a molecular weight of 281.17 g/mol. Its IUPAC name is 1,1,3,3,6,6-hexafluorooctyl carbonate.

Molecular Properties

Compound Name1,1,3,3,6,6-hexafluorooctyl carbonate
PubChem CID154502758
Molecular FormulaC9H11F6O3-
Molecular Weight281.17 g/mol
Exact Mass281.06
IUPAC Name1,1,3,3,6,6-hexafluorooctyl carbonate
SMILESCCC(F)(F)CCC(F)(F)CC(F)(F)OC(=O)[O-]
InChIInChI=1S/C9H12F6O3/c1-2-7(10,11)3-4-8(12,13)5-9(14,15)18-6(16)17/h2-5H2,1H3,(H,16,17)/p-1
InChIKeyUIDKLGYBJQMLOA-UHFFFAOYSA-M
XLogP2.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxybutan-2-yl carbonate
CID 18755184
(2S)-2-amino-5,5-difluoro-2-methylheptanoic acid
CID 87211555
2,2-difluorobutyl acetate
CID 58275605
3,3-difluoropentan-1-amine
CID 84762152
(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
CID 57370787
2-amino-5,5-difluoroheptanoic acid;hydrochloride
CID 87211692
tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 58350179
propanoate;uranium(4+)
CID 51035197
2-(4,4-difluorohexylsulfanyl)acetic acid
CID 88538798
5,5-difluoro-2-methylhept-1-ene
CID 154971061
2,2-difluoropropyl carbonate
CID 154063128
2,2-difluorobutyl dihydrogen phosphate
CID 151010291

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,6,6-hexafluorooctyl carbonate?
The IUPAC name of 1,1,3,3,6,6-hexafluorooctyl carbonate (CID 154502758) is 1,1,3,3,6,6-hexafluorooctyl carbonate.
What is the SMILES notation for 1,1,3,3,6,6-hexafluorooctyl carbonate?
The canonical SMILES for 1,1,3,3,6,6-hexafluorooctyl carbonate is CCC(F)(F)CCC(F)(F)CC(F)(F)OC(=O)[O-].
What is the InChIKey of 1,1,3,3,6,6-hexafluorooctyl carbonate?
The InChIKey is UIDKLGYBJQMLOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F6O3/c1-2-7(10,11)3-4-8(12,13)5-9(14,15)18-6(16)17/h2-5H2,1H3,(H,16,17)/p-1.
What are the key properties of 1,1,3,3,6,6-hexafluorooctyl carbonate?
1,1,3,3,6,6-hexafluorooctyl carbonate has a molecular weight of 281.17 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,6,6-hexafluorooctyl carbonate is sourced from PubChem (CID 154502758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).