1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine

C10H17F2N — CID 126992135

IUPAC1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine
SMILESC=CC(C)N1CCC(C)C(F)(F)C1
InChIInChI=1S/C10H17F2N/c1-4-9(3)13-6-5-8(2)10(11,12)7-13/h4,8-9H,1,5-7H2,2-3H3
InChIKeyBKYAHFLGPBJSHI-UHFFFAOYSA-N
MW189.25 g/mol
LogP2.54
Rot. Bonds2

About 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine

1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine (PubChem CID 126992135) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine.

Molecular Properties

Compound Name1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine
PubChem CID126992135
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine
SMILESC=CC(C)N1CCC(C)C(F)(F)C1
InChIInChI=1S/C10H17F2N/c1-4-9(3)13-6-5-8(2)10(11,12)7-13/h4,8-9H,1,5-7H2,2-3H3
InChIKeyBKYAHFLGPBJSHI-UHFFFAOYSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.54
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-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine?
The IUPAC name of 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine (CID 126992135) is 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine.
What is the SMILES notation for 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine?
The canonical SMILES for 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine is C=CC(C)N1CCC(C)C(F)(F)C1.
What is the InChIKey of 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine?
The InChIKey is BKYAHFLGPBJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N/c1-4-9(3)13-6-5-8(2)10(11,12)7-13/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine?
1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine has a molecular weight of 189.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3,3-difluoro-4-methylpiperidine is sourced from PubChem (CID 126992135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).