(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate

C11H15F7NO4P — CID 23263620

IUPAC(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C)OC(C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7NO4P/c1-6(2)21-24(20,22-7(3)4)23-8(5-19)9(12,13)10(14,15)11(16,17)18/h6-8H,1-4H3
InChIKeyJJJJQMVTALLYON-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.69
Rot. Bonds8

About (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate

(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate (PubChem CID 23263620) has the molecular formula C11H15F7NO4P and a molecular weight of 389.20 g/mol. Its IUPAC name is (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate.

Molecular Properties

Compound Name(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate
PubChem CID23263620
Molecular FormulaC11H15F7NO4P
Molecular Weight389.20 g/mol
Exact Mass389.06
IUPAC Name(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C)OC(C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7NO4P/c1-6(2)21-24(20,22-7(3)4)23-8(5-19)9(12,13)10(14,15)11(16,17)18/h6-8H,1-4H3
InChIKeyJJJJQMVTALLYON-UHFFFAOYSA-N
XLogP4.69
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate?
The IUPAC name of (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate (CID 23263620) is (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate.
What is the SMILES notation for (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate?
The canonical SMILES for (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate is CC(C)OP(=O)(OC(C)C)OC(C#N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate?
The InChIKey is JJJJQMVTALLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7NO4P/c1-6(2)21-24(20,22-7(3)4)23-8(5-19)9(12,13)10(14,15)11(16,17)18/h6-8H,1-4H3.
What are the key properties of (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate?
(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate has a molecular weight of 389.20 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate is sourced from PubChem (CID 23263620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).