1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine

C11H12F9N — CID 162620220

IUPAC1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine
SMILESC=CC(F)(C(F)N1CCCCC1(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F9N/c1-2-8(13,10(15,16)17)7(12)21-6-4-3-5-9(21,14)11(18,19)20/h2,7H,1,3-6H2
InChIKeyPRAMCSXGZABJQS-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.45
Rot. Bonds3

About 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine

1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine (PubChem CID 162620220) has the molecular formula C11H12F9N and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine
PubChem CID162620220
Molecular FormulaC11H12F9N
Molecular Weight329.21 g/mol
Exact Mass329.08
IUPAC Name1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine
SMILESC=CC(F)(C(F)N1CCCCC1(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F9N/c1-2-8(13,10(15,16)17)7(12)21-6-4-3-5-9(21,14)11(18,19)20/h2,7H,1,3-6H2
InChIKeyPRAMCSXGZABJQS-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine (CID 162620220) is 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine is C=CC(F)(C(F)N1CCCCC1(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine?
The InChIKey is PRAMCSXGZABJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F9N/c1-2-8(13,10(15,16)17)7(12)21-6-4-3-5-9(21,14)11(18,19)20/h2,7H,1,3-6H2.
What are the key properties of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine?
1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine has a molecular weight of 329.21 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-2-fluoro-2-(trifluoromethyl)piperidine is sourced from PubChem (CID 162620220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).