(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine

C15H27F2N — CID 178133087

IUPAC(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine
SMILESC=C(C)[C@@]1(CCC(F)F)CNC[C@H](C(C)(C)C)C1
InChIInChI=1S/C15H27F2N/c1-11(2)15(7-6-13(16)17)8-12(9-18-10-15)14(3,4)5/h12-13,18H,1,6-10H2,2-5H3/t12-,15-/m1/s1
InChIKeyNQBJOMVZXASLPR-IUODEOHRSA-N
MW259.38 g/mol
LogP4.25
Rot. Bonds4

About (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine

(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine (PubChem CID 178133087) has the molecular formula C15H27F2N and a molecular weight of 259.38 g/mol. Its IUPAC name is (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine.

Molecular Properties

Compound Name(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine
PubChem CID178133087
Molecular FormulaC15H27F2N
Molecular Weight259.38 g/mol
Exact Mass259.21
IUPAC Name(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine
SMILESC=C(C)[C@@]1(CCC(F)F)CNC[C@H](C(C)(C)C)C1
InChIInChI=1S/C15H27F2N/c1-11(2)15(7-6-13(16)17)8-12(9-18-10-15)14(3,4)5/h12-13,18H,1,6-10H2,2-5H3/t12-,15-/m1/s1
InChIKeyNQBJOMVZXASLPR-IUODEOHRSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine?
The IUPAC name of (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine (CID 178133087) is (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine.
What is the SMILES notation for (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine?
The canonical SMILES for (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine is C=C(C)[C@@]1(CCC(F)F)CNC[C@H](C(C)(C)C)C1.
What is the InChIKey of (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine?
The InChIKey is NQBJOMVZXASLPR-IUODEOHRSA-N. The full InChI is InChI=1S/C15H27F2N/c1-11(2)15(7-6-13(16)17)8-12(9-18-10-15)14(3,4)5/h12-13,18H,1,6-10H2,2-5H3/t12-,15-/m1/s1.
What are the key properties of (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine?
(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine has a molecular weight of 259.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine is sourced from PubChem (CID 178133087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).