(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde

C9H16F3NO2 — CID 159697562

IUPAC(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde
SMILESCO[C@H]1CCNC[C@H]1C.O=CC(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O/c1-6-5-8-4-3-7(6)9-2;3-2(4,5)1-6/h6-8H,3-5H2,1-2H3;1H/t6-,7+;/m1./s1
InChIKeyMXFAJFOYFDYDRK-HHQFNNIRSA-N
MW227.23 g/mol
LogP1.38
Rot. Bonds1

About (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde

(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde (PubChem CID 159697562) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde
PubChem CID159697562
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde
SMILESCO[C@H]1CCNC[C@H]1C.O=CC(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O/c1-6-5-8-4-3-7(6)9-2;3-2(4,5)1-6/h6-8H,3-5H2,1-2H3;1H/t6-,7+;/m1./s1
InChIKeyMXFAJFOYFDYDRK-HHQFNNIRSA-N
XLogP1.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde (CID 159697562) is (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde is CO[C@H]1CCNC[C@H]1C.O=CC(F)(F)F.
What is the InChIKey of (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde?
The InChIKey is MXFAJFOYFDYDRK-HHQFNNIRSA-N. The full InChI is InChI=1S/C7H15NO.C2HF3O/c1-6-5-8-4-3-7(6)9-2;3-2(4,5)1-6/h6-8H,3-5H2,1-2H3;1H/t6-,7+;/m1./s1.
What are the key properties of (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde?
(3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 227.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methoxy-3-methylpiperidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).