bis(4-fluorobutyl) carbonate

C9H16F2O3 — CID 87113762

IUPACbis(4-fluorobutyl) carbonate
SMILESO=C(OCCCCF)OCCCCF
InChIInChI=1S/C9H16F2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8H2
InChIKeyGLBRHRSBVZLBHQ-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.64
Rot. Bonds8

About bis(4-fluorobutyl) carbonate

bis(4-fluorobutyl) carbonate (PubChem CID 87113762) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is bis(4-fluorobutyl) carbonate.

Molecular Properties

Compound Namebis(4-fluorobutyl) carbonate
PubChem CID87113762
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Namebis(4-fluorobutyl) carbonate
SMILESO=C(OCCCCF)OCCCCF
InChIInChI=1S/C9H16F2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8H2
InChIKeyGLBRHRSBVZLBHQ-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorobutyl) carbonate?
The IUPAC name of bis(4-fluorobutyl) carbonate (CID 87113762) is bis(4-fluorobutyl) carbonate.
What is the SMILES notation for bis(4-fluorobutyl) carbonate?
The canonical SMILES for bis(4-fluorobutyl) carbonate is O=C(OCCCCF)OCCCCF.
What is the InChIKey of bis(4-fluorobutyl) carbonate?
The InChIKey is GLBRHRSBVZLBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8H2.
What are the key properties of bis(4-fluorobutyl) carbonate?
bis(4-fluorobutyl) carbonate has a molecular weight of 210.22 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorobutyl) carbonate is sourced from PubChem (CID 87113762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).