bis(1,1,1-trifluoropentan-3-yl) carbonate

C11H16F6O3 — CID 87132428

IUPACbis(1,1,1-trifluoropentan-3-yl) carbonate
SMILESCCC(CC(F)(F)F)OC(=O)OC(CC)CC(F)(F)F
InChIInChI=1S/C11H16F6O3/c1-3-7(5-10(12,13)14)19-9(18)20-8(4-2)6-11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyYCPAJCBFDDXVKT-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.60
Rot. Bonds6

About bis(1,1,1-trifluoropentan-3-yl) carbonate

bis(1,1,1-trifluoropentan-3-yl) carbonate (PubChem CID 87132428) has the molecular formula C11H16F6O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is bis(1,1,1-trifluoropentan-3-yl) carbonate.

Molecular Properties

Compound Namebis(1,1,1-trifluoropentan-3-yl) carbonate
PubChem CID87132428
Molecular FormulaC11H16F6O3
Molecular Weight310.23 g/mol
Exact Mass310.10
IUPAC Namebis(1,1,1-trifluoropentan-3-yl) carbonate
SMILESCCC(CC(F)(F)F)OC(=O)OC(CC)CC(F)(F)F
InChIInChI=1S/C11H16F6O3/c1-3-7(5-10(12,13)14)19-9(18)20-8(4-2)6-11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyYCPAJCBFDDXVKT-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
CID 154064218
3-methylpentan-2-yl pentan-3-yl carbonate
CID 139479446
diheptan-3-yl carbonate
CID 87131933
1-bromoethyl pentan-3-yl carbonate
CID 54044128
tert-butyl pentan-3-yl carbonate
CID 88907075
1-chloroethyl hexan-3-yl carbonate
CID 144755490
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
CID 102118591
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethane;1,1,1-trifluoropentan-3-ol
CID 170602798
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trifluoropentan-3-yl) carbonate?
The IUPAC name of bis(1,1,1-trifluoropentan-3-yl) carbonate (CID 87132428) is bis(1,1,1-trifluoropentan-3-yl) carbonate.
What is the SMILES notation for bis(1,1,1-trifluoropentan-3-yl) carbonate?
The canonical SMILES for bis(1,1,1-trifluoropentan-3-yl) carbonate is CCC(CC(F)(F)F)OC(=O)OC(CC)CC(F)(F)F.
What is the InChIKey of bis(1,1,1-trifluoropentan-3-yl) carbonate?
The InChIKey is YCPAJCBFDDXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O3/c1-3-7(5-10(12,13)14)19-9(18)20-8(4-2)6-11(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(1,1,1-trifluoropentan-3-yl) carbonate?
bis(1,1,1-trifluoropentan-3-yl) carbonate has a molecular weight of 310.23 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trifluoropentan-3-yl) carbonate is sourced from PubChem (CID 87132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).