1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine

C13H23F2N — CID 126629502

IUPAC1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine
SMILESC=CC(F)(F)CN1CCC(C)(C(C)C)CC1
InChIInChI=1S/C13H23F2N/c1-5-13(14,15)10-16-8-6-12(4,7-9-16)11(2)3/h5,11H,1,6-10H2,2-4H3
InChIKeyTVUQOEZGVRTHLE-UHFFFAOYSA-N
MW231.33 g/mol
LogP3.57
Rot. Bonds4

About 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine

1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine (PubChem CID 126629502) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine
PubChem CID126629502
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine
SMILESC=CC(F)(F)CN1CCC(C)(C(C)C)CC1
InChIInChI=1S/C13H23F2N/c1-5-13(14,15)10-16-8-6-12(4,7-9-16)11(2)3/h5,11H,1,6-10H2,2-4H3
InChIKeyTVUQOEZGVRTHLE-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.57
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-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine?
The IUPAC name of 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine (CID 126629502) is 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine?
The canonical SMILES for 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine is C=CC(F)(F)CN1CCC(C)(C(C)C)CC1.
What is the InChIKey of 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine?
The InChIKey is TVUQOEZGVRTHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N/c1-5-13(14,15)10-16-8-6-12(4,7-9-16)11(2)3/h5,11H,1,6-10H2,2-4H3.
What are the key properties of 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine?
1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine has a molecular weight of 231.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorobut-3-enyl)-4-methyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 126629502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).