bis(2-fluorobutyl) carbonate

C9H16F2O3 — CID 87127876

IUPACbis(2-fluorobutyl) carbonate
SMILESCCC(F)COC(=O)OCC(F)CC
InChIInChI=1S/C9H16F2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3
InChIKeyQCTQUIFSGPXUCI-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.64
Rot. Bonds6

About bis(2-fluorobutyl) carbonate

bis(2-fluorobutyl) carbonate (PubChem CID 87127876) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is bis(2-fluorobutyl) carbonate.

Molecular Properties

Compound Namebis(2-fluorobutyl) carbonate
PubChem CID87127876
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Namebis(2-fluorobutyl) carbonate
SMILESCCC(F)COC(=O)OCC(F)CC
InChIInChI=1S/C9H16F2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3
InChIKeyQCTQUIFSGPXUCI-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibutyl carbonate
CID 68333
Carbonic acid, butyl propyl ester
CID 6420720
1-Fluoroethyl propyl carbonate
CID 150572044
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
Dibutyl dicarbonate
CID 14200314
2,2-Difluoroethyl n-propyl carbonate
CID 15985038
Butyl 2,2-difluoroethyl carbonate
CID 15986042
Butyl trifluoromethyl carbonate
CID 21263530
Butyl 3,3,3-trifluoropropyl carbonate
CID 22257382
Butyl 2,2,2-trifluoroethyl carbonate
CID 22257383
1-[1-Butoxy-1-(trifluoromethoxy)ethoxy]butane
CID 22916515
Bis(1-fluoroethyl) carbonate
CID 58325584

Frequently Asked Questions

What is the IUPAC name of bis(2-fluorobutyl) carbonate?
The IUPAC name of bis(2-fluorobutyl) carbonate (CID 87127876) is bis(2-fluorobutyl) carbonate.
What is the SMILES notation for bis(2-fluorobutyl) carbonate?
The canonical SMILES for bis(2-fluorobutyl) carbonate is CCC(F)COC(=O)OCC(F)CC.
What is the InChIKey of bis(2-fluorobutyl) carbonate?
The InChIKey is QCTQUIFSGPXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(2-fluorobutyl) carbonate?
bis(2-fluorobutyl) carbonate has a molecular weight of 210.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluorobutyl) carbonate is sourced from PubChem (CID 87127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).