2-fluoro-3-(1-methylpiperidin-4-yl)propanal

C9H16FNO — CID 105435541

IUPAC2-fluoro-3-(1-methylpiperidin-4-yl)propanal
SMILESCN1CCC(CC(F)C=O)CC1
InChIInChI=1S/C9H16FNO/c1-11-4-2-8(3-5-11)6-9(10)7-12/h7-9H,2-6H2,1H3
InChIKeyVCDDHLXCGCQCCJ-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.26
Rot. Bonds3

About 2-fluoro-3-(1-methylpiperidin-4-yl)propanal

2-fluoro-3-(1-methylpiperidin-4-yl)propanal (PubChem CID 105435541) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylpiperidin-4-yl)propanal.

Molecular Properties

Compound Name2-fluoro-3-(1-methylpiperidin-4-yl)propanal
PubChem CID105435541
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name2-fluoro-3-(1-methylpiperidin-4-yl)propanal
SMILESCN1CCC(CC(F)C=O)CC1
InChIInChI=1S/C9H16FNO/c1-11-4-2-8(3-5-11)6-9(10)7-12/h7-9H,2-6H2,1H3
InChIKeyVCDDHLXCGCQCCJ-UHFFFAOYSA-N
XLogP1.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.26
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-Methylpiperidin-4-yl)acetaldehyde
CID 21666286
1-(2-Methylpropyl)piperidine-4-carbaldehyde
CID 62655908
(2S)-2-(1-tert-butylpiperidin-4-yl)-2-fluoroacetaldehyde
CID 126752432
4-Fluoro-1-(2-methylpropyl)piperidine-4-carbaldehyde
CID 142584248
2-(1-Fluoropiperidin-3-yl)acetaldehyde
CID 145353916
3-(1-Fluoropiperidin-4-yl)propanal
CID 145353941
2-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
CID 146588104
1-[(2R)-2-fluoropropyl]piperidine-4-carbaldehyde
CID 166702196
1-(2-Fluoro-2-methylpropyl)piperidine-4-carbaldehyde
CID 166702246
7-(2-Fluoroethyl)-7-azaspiro[3.5]nonane-2-carbaldehyde
CID 166702370
1-(2,2-Dimethylpropyl)-4-fluoropiperidine-4-carbaldehyde
CID 166702433
2-Methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanal
CID 167467540

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-methylpiperidin-4-yl)propanal?
The IUPAC name of 2-fluoro-3-(1-methylpiperidin-4-yl)propanal (CID 105435541) is 2-fluoro-3-(1-methylpiperidin-4-yl)propanal.
What is the SMILES notation for 2-fluoro-3-(1-methylpiperidin-4-yl)propanal?
The canonical SMILES for 2-fluoro-3-(1-methylpiperidin-4-yl)propanal is CN1CCC(CC(F)C=O)CC1.
What is the InChIKey of 2-fluoro-3-(1-methylpiperidin-4-yl)propanal?
The InChIKey is VCDDHLXCGCQCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-11-4-2-8(3-5-11)6-9(10)7-12/h7-9H,2-6H2,1H3.
What are the key properties of 2-fluoro-3-(1-methylpiperidin-4-yl)propanal?
2-fluoro-3-(1-methylpiperidin-4-yl)propanal has a molecular weight of 173.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methylpiperidin-4-yl)propanal is sourced from PubChem (CID 105435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).