[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate

C11H15F6NO3 — CID 162555067

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)C1CN1
InChIInChI=1S/C11H15F6NO3/c1-5(21-8(19)6(2)7-4-18-7)3-9(20,10(12,13)14)11(15,16)17/h5-7,18,20H,3-4H2,1-2H3
InChIKeyWQYBIRYNPCRPFZ-UHFFFAOYSA-N
MW323.23 g/mol
LogP1.77
Rot. Bonds5

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate (PubChem CID 162555067) has the molecular formula C11H15F6NO3 and a molecular weight of 323.23 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
PubChem CID162555067
Molecular FormulaC11H15F6NO3
Molecular Weight323.23 g/mol
Exact Mass323.10
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)C1CN1
InChIInChI=1S/C11H15F6NO3/c1-5(21-8(19)6(2)7-4-18-7)3-9(20,10(12,13)14)11(15,16)17/h5-7,18,20H,3-4H2,1-2H3
InChIKeyWQYBIRYNPCRPFZ-UHFFFAOYSA-N
XLogP1.77
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate (CID 162555067) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)C1CN1.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate?
The InChIKey is WQYBIRYNPCRPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO3/c1-5(21-8(19)6(2)7-4-18-7)3-9(20,10(12,13)14)11(15,16)17/h5-7,18,20H,3-4H2,1-2H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate has a molecular weight of 323.23 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate is sourced from PubChem (CID 162555067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).