(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde

C9H17FN2O — CID 167108431

IUPAC(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde
SMILESCNC[C@@]1(F)CN(C)CC[C@H]1C=O
InChIInChI=1S/C9H17FN2O/c1-11-6-9(10)7-12(2)4-3-8(9)5-13/h5,8,11H,3-4,6-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyYLPKNDSVGSITRO-DTWKUNHWSA-N
MW188.25 g/mol
LogP0.06
Rot. Bonds3

About (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde

(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde (PubChem CID 167108431) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde
PubChem CID167108431
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde
SMILESCNC[C@@]1(F)CN(C)CC[C@H]1C=O
InChIInChI=1S/C9H17FN2O/c1-11-6-9(10)7-12(2)4-3-8(9)5-13/h5,8,11H,3-4,6-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyYLPKNDSVGSITRO-DTWKUNHWSA-N
XLogP0.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.06
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)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde?
The IUPAC name of (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde (CID 167108431) is (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde?
The canonical SMILES for (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde is CNC[C@@]1(F)CN(C)CC[C@H]1C=O.
What is the InChIKey of (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde?
The InChIKey is YLPKNDSVGSITRO-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17FN2O/c1-11-6-9(10)7-12(2)4-3-8(9)5-13/h5,8,11H,3-4,6-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde?
(3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde has a molecular weight of 188.25 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-methyl-3-(methylaminomethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 167108431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).