4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline

C13H19FN2 — CID 105479479

IUPAC4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H19FN2/c1-16-8-2-7-13(14,10-16)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10,15H2,1H3
InChIKeyBCABODVMZZXZTL-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.25
Rot. Bonds2

About 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline

4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline (PubChem CID 105479479) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline
PubChem CID105479479
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H19FN2/c1-16-8-2-7-13(14,10-16)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10,15H2,1H3
InChIKeyBCABODVMZZXZTL-UHFFFAOYSA-N
XLogP2.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline (CID 105479479) is 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline is CN1CCCC(F)(Cc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline?
The InChIKey is BCABODVMZZXZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-16-8-2-7-13(14,10-16)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10,15H2,1H3.
What are the key properties of 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline?
4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline has a molecular weight of 222.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-1-methylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 105479479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).