2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol

C13H13BrF14O3 — CID 86750952

IUPAC2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol
SMILESOCC(CBr)(COC(F)(F)C(F)(F)CC(F)(F)F)COC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C13H13BrF14O3/c14-3-7(4-29,5-30-12(25,26)8(15,16)1-10(19,20)21)6-31-13(27,28)9(17,18)2-11(22,23)24/h29H,1-6H2
InChIKeyMTUANMLMXFOLKT-UHFFFAOYSA-N
MW563.12 g/mol
LogP5.75
Rot. Bonds12

About 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol

2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol (PubChem CID 86750952) has the molecular formula C13H13BrF14O3 and a molecular weight of 563.12 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol.

Molecular Properties

Compound Name2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol
PubChem CID86750952
Molecular FormulaC13H13BrF14O3
Molecular Weight563.12 g/mol
Exact Mass561.98
IUPAC Name2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol
SMILESOCC(CBr)(COC(F)(F)C(F)(F)CC(F)(F)F)COC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C13H13BrF14O3/c14-3-7(4-29,5-30-12(25,26)8(15,16)1-10(19,20)21)6-31-13(27,28)9(17,18)2-11(22,23)24/h29H,1-6H2
InChIKeyMTUANMLMXFOLKT-UHFFFAOYSA-N
XLogP5.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol?
The IUPAC name of 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol (CID 86750952) is 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol.
What is the SMILES notation for 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol?
The canonical SMILES for 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol is OCC(CBr)(COC(F)(F)C(F)(F)CC(F)(F)F)COC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol?
The InChIKey is MTUANMLMXFOLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF14O3/c14-3-7(4-29,5-30-12(25,26)8(15,16)1-10(19,20)21)6-31-13(27,28)9(17,18)2-11(22,23)24/h29H,1-6H2.
What are the key properties of 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol?
2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol has a molecular weight of 563.12 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)-2-(1,1,2,2,4,4,4-heptafluorobutoxymethyl)propan-1-ol is sourced from PubChem (CID 86750952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).