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

C13H16FNO — CID 43200239

IUPAC3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde
SMILESCC1CCCCN1c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO/c1-10-4-2-3-7-15(10)13-6-5-11(9-16)8-12(13)14/h5-6,8-10H,2-4,7H2,1H3
InChIKeyIENSPXLSKIWYOX-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.02
Rot. Bonds2

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

3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde (PubChem CID 43200239) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde
PubChem CID43200239
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde
SMILESCC1CCCCN1c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO/c1-10-4-2-3-7-15(10)13-6-5-11(9-16)8-12(13)14/h5-6,8-10H,2-4,7H2,1H3
InChIKeyIENSPXLSKIWYOX-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde (CID 43200239) is 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde is CC1CCCCN1c1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde?
The InChIKey is IENSPXLSKIWYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-10-4-2-3-7-15(10)13-6-5-11(9-16)8-12(13)14/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde?
3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde has a molecular weight of 221.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 43200239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).