[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate

C15H14F17NO2 — CID 88645109

IUPAC[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate
SMILESCC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F17NO2/c1-6(34)35-7(5-33(2)3)4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h7H,4-5H2,1-3H3
InChIKeyAKTGTMVRHRLYGN-UHFFFAOYSA-N
MW563.25 g/mol
LogP5.88
Rot. Bonds11

About [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate

[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate (PubChem CID 88645109) has the molecular formula C15H14F17NO2 and a molecular weight of 563.25 g/mol. Its IUPAC name is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate.

Molecular Properties

Compound Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate
PubChem CID88645109
Molecular FormulaC15H14F17NO2
Molecular Weight563.25 g/mol
Exact Mass563.08
IUPAC Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate
SMILESCC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F17NO2/c1-6(34)35-7(5-33(2)3)4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h7H,4-5H2,1-3H3
InChIKeyAKTGTMVRHRLYGN-UHFFFAOYSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.25
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate?
The IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate (CID 88645109) is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate.
What is the SMILES notation for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate?
The canonical SMILES for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate is CC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate?
The InChIKey is AKTGTMVRHRLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F17NO2/c1-6(34)35-7(5-33(2)3)4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h7H,4-5H2,1-3H3.
What are the key properties of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate?
[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate has a molecular weight of 563.25 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] acetate is sourced from PubChem (CID 88645109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).