(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine

C11H17F2N3 — CID 125143241

IUPAC(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine
SMILESC[C@H]1CN(CCn2ccnc2)CCC1(F)F
InChIInChI=1S/C11H17F2N3/c1-10-8-15(4-2-11(10,12)13)6-7-16-5-3-14-9-16/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyPHWTZJBJIRVWTA-JTQLQIEISA-N
MW229.27 g/mol
LogP1.86
Rot. Bonds3

About (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine

(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine (PubChem CID 125143241) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine
PubChem CID125143241
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine
SMILESC[C@H]1CN(CCn2ccnc2)CCC1(F)F
InChIInChI=1S/C11H17F2N3/c1-10-8-15(4-2-11(10,12)13)6-7-16-5-3-14-9-16/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyPHWTZJBJIRVWTA-JTQLQIEISA-N
XLogP1.86
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine?
The IUPAC name of (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine (CID 125143241) is (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine.
What is the SMILES notation for (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine?
The canonical SMILES for (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine is C[C@H]1CN(CCn2ccnc2)CCC1(F)F.
What is the InChIKey of (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine?
The InChIKey is PHWTZJBJIRVWTA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17F2N3/c1-10-8-15(4-2-11(10,12)13)6-7-16-5-3-14-9-16/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine?
(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine has a molecular weight of 229.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine is sourced from PubChem (CID 125143241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).