1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane

C13H12BrF15O3 — CID 21225308

IUPAC1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane
SMILESFC(F)(COCCCCCBr)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12BrF15O3/c14-4-2-1-3-5-30-6-7(15,16)31-12(26,27)13(28,29)32-11(24,25)9(19,20)8(17,18)10(21,22)23/h1-6H2
InChIKeyYJWHGDMPDMANGJ-UHFFFAOYSA-N
MW581.11 g/mol
LogP6.81
Rot. Bonds14

About 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane

1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane (PubChem CID 21225308) has the molecular formula C13H12BrF15O3 and a molecular weight of 581.11 g/mol. Its IUPAC name is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane.

Molecular Properties

Compound Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane
PubChem CID21225308
Molecular FormulaC13H12BrF15O3
Molecular Weight581.11 g/mol
Exact Mass579.97
IUPAC Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane
SMILESFC(F)(COCCCCCBr)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12BrF15O3/c14-4-2-1-3-5-30-6-7(15,16)31-12(26,27)13(28,29)32-11(24,25)9(19,20)8(17,18)10(21,22)23/h1-6H2
InChIKeyYJWHGDMPDMANGJ-UHFFFAOYSA-N
XLogP6.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane?
The IUPAC name of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane (CID 21225308) is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane.
What is the SMILES notation for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane?
The canonical SMILES for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane is FC(F)(COCCCCCBr)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane?
The InChIKey is YJWHGDMPDMANGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF15O3/c14-4-2-1-3-5-30-6-7(15,16)31-12(26,27)13(28,29)32-11(24,25)9(19,20)8(17,18)10(21,22)23/h1-6H2.
What are the key properties of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane?
1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane has a molecular weight of 581.11 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]pentane is sourced from PubChem (CID 21225308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).