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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Related Compounds

3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane
CID 162620221
1-(1,1,2,3,3-pentafluoropent-4-enyl)azepane
CID 134384160
1-(1,1,2,3,3-pentafluorohex-5-enyl)pyrrolidine
CID 162607539
2,2-difluoro-1,3-di(propan-2-yl)-1,3-diazinane
CID 139944450
2,2,3,3,5,5,6,6-octafluoro-4-(1,2,2-trifluorobut-3-enyl)morpholine
CID 134518820
2-ethenyl-2-methyl-1-propan-2-ylpyrrolidine
CID 129119781
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(trifluoromethyl)cyclohexane
CID 59927780
1-(2,2-difluoroacetyl)-2-methylpiperidine-2-carboxylic acid
CID 103513470
1-ethenyl-1-(1-ethenylcyclohexyl)cyclohexane
CID 56992282
2,2-dimethyl-1-(1-pentylsulfanylethyl)piperidine
CID 139940363
1-(bromomethyl)-1-(trifluoromethyl)cyclopentane
CID 121208299
1,1-dipyrrolidin-1-ylprop-2-enylsilane
CID 173096258

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).