(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde

C8H12F3NO — CID 163219698

IUPAC(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde
SMILESCN1CC[C@H](C=O)C(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-12-3-2-6(5-13)7(4-12)8(9,10)11/h5-7H,2-4H2,1H3/t6-,7?/m1/s1
InChIKeyLTXRUUKGFPUDDM-ULUSZKPHSA-N
MW195.18 g/mol
LogP1.32
Rot. Bonds1

About (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde

(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde (PubChem CID 163219698) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde
PubChem CID163219698
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde
SMILESCN1CC[C@H](C=O)C(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-12-3-2-6(5-13)7(4-12)8(9,10)11/h5-7H,2-4H2,1H3/t6-,7?/m1/s1
InChIKeyLTXRUUKGFPUDDM-ULUSZKPHSA-N
XLogP1.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpiperidine-4-carbaldehyde
CID 12535228
1-Ethylpiperidine-4-carbaldehyde
CID 20613249
1-(2-Methylpropyl)piperidine-4-carbaldehyde
CID 62655908
1-(2,2,2-Trifluoroethyl)piperidine-4-carbaldehyde
CID 62654280
1-(Difluoromethyl)piperidine-4-carbaldehyde
CID 62656642
1-(3,3,3-Trifluoropropyl)piperidine-4-carbaldehyde
CID 64566362
1-(2,2-Difluoropropyl)piperidine-4-carbaldehyde
CID 84663158
4-Fluoro-1-methylpiperidine-4-carbaldehyde
CID 117889591
1-(Trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
4-(4,4-Difluoropiperidin-1-yl)-2-methylbutanal
CID 138474566
4-Fluoro-1-(2-methylpropyl)piperidine-4-carbaldehyde
CID 142584248
2-[(4,4-Difluoropiperidin-1-yl)methyl]butanal
CID 143181514

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde?
The IUPAC name of (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde (CID 163219698) is (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde?
The canonical SMILES for (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde is CN1CC[C@H](C=O)C(C(F)(F)F)C1.
What is the InChIKey of (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde?
The InChIKey is LTXRUUKGFPUDDM-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-12-3-2-6(5-13)7(4-12)8(9,10)11/h5-7H,2-4H2,1H3/t6-,7?/m1/s1.
What are the key properties of (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde?
(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde has a molecular weight of 195.18 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 163219698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).