1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

C13H10F17NO — CID 11971315

IUPAC1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESOC(CN1CC1)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/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2
InChIKeySONGXJCUEWDGMO-UHFFFAOYSA-N
MW519.20 g/mol
LogP5.06
Rot. Bonds10

About 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (PubChem CID 11971315) has the molecular formula C13H10F17NO and a molecular weight of 519.20 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
PubChem CID11971315
Molecular FormulaC13H10F17NO
Molecular Weight519.20 g/mol
Exact Mass519.05
IUPAC Name1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESOC(CN1CC1)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/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2
InChIKeySONGXJCUEWDGMO-UHFFFAOYSA-N
XLogP5.06
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The IUPAC name of 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (CID 11971315) is 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.
What is the SMILES notation for 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The canonical SMILES for 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol is OC(CN1CC1)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-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The InChIKey is SONGXJCUEWDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2.
What are the key properties of 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol has a molecular weight of 519.20 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol is sourced from PubChem (CID 11971315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).