1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine

C16H25F2N — CID 162552482

IUPAC1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine
SMILESC/C=C/C(F)(F)C1CC(C)=C[C@@H](N2CCCCC2)C1
InChIInChI=1S/C16H25F2N/c1-3-7-16(17,18)14-10-13(2)11-15(12-14)19-8-5-4-6-9-19/h3,7,11,14-15H,4-6,8-10,12H2,1-2H3/b7-3+/t14?,15-/m1/s1
InChIKeyFEXRKOGNSFMEAE-JCGYVEBJSA-N
MW269.38 g/mol
LogP4.41
Rot. Bonds3

About 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine

1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine (PubChem CID 162552482) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine.

Molecular Properties

Compound Name1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine
PubChem CID162552482
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine
SMILESC/C=C/C(F)(F)C1CC(C)=C[C@@H](N2CCCCC2)C1
InChIInChI=1S/C16H25F2N/c1-3-7-16(17,18)14-10-13(2)11-15(12-14)19-8-5-4-6-9-19/h3,7,11,14-15H,4-6,8-10,12H2,1-2H3/b7-3+/t14?,15-/m1/s1
InChIKeyFEXRKOGNSFMEAE-JCGYVEBJSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine?
The IUPAC name of 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine (CID 162552482) is 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine.
What is the SMILES notation for 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine?
The canonical SMILES for 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine is C/C=C/C(F)(F)C1CC(C)=C[C@@H](N2CCCCC2)C1.
What is the InChIKey of 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine?
The InChIKey is FEXRKOGNSFMEAE-JCGYVEBJSA-N. The full InChI is InChI=1S/C16H25F2N/c1-3-7-16(17,18)14-10-13(2)11-15(12-14)19-8-5-4-6-9-19/h3,7,11,14-15H,4-6,8-10,12H2,1-2H3/b7-3+/t14?,15-/m1/s1.
What are the key properties of 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine?
1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine has a molecular weight of 269.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-[(E)-1,1-difluorobut-2-enyl]-3-methylcyclohex-2-en-1-yl]piperidine is sourced from PubChem (CID 162552482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).