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

C11H16F5N — CID 145199414

IUPAC1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine
SMILESC=C(C)[C@@](F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H16F5N/c1-8(2)10(13,11(14,15)16)9(12)17-6-4-3-5-7-17/h9H,1,3-7H2,2H3/t9?,10-/m1/s1
InChIKeyRXHFLEXJWDRXID-QVDQXJPCSA-N
MW257.25 g/mol
LogP3.61
Rot. Bonds3

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

1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine (PubChem CID 145199414) has the molecular formula C11H16F5N and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine.

Molecular Properties

Compound Name1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine
PubChem CID145199414
Molecular FormulaC11H16F5N
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine
SMILESC=C(C)[C@@](F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H16F5N/c1-8(2)10(13,11(14,15)16)9(12)17-6-4-3-5-7-17/h9H,1,3-7H2,2H3/t9?,10-/m1/s1
InChIKeyRXHFLEXJWDRXID-QVDQXJPCSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.61
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-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine?
The IUPAC name of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine (CID 145199414) is 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine.
What is the SMILES notation for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine?
The canonical SMILES for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine is C=C(C)[C@@](F)(C(F)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine?
The InChIKey is RXHFLEXJWDRXID-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H16F5N/c1-8(2)10(13,11(14,15)16)9(12)17-6-4-3-5-7-17/h9H,1,3-7H2,2H3/t9?,10-/m1/s1.
What are the key properties of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine?
1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine has a molecular weight of 257.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]piperidine is sourced from PubChem (CID 145199414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).