5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline

C14H21FN2O — CID 107390548

IUPAC5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline
SMILESCOC1(C)CCCN(c2cc(C)c(F)cc2N)C1
InChIInChI=1S/C14H21FN2O/c1-10-7-13(12(16)8-11(10)15)17-6-4-5-14(2,9-17)18-3/h7-8H,4-6,9,16H2,1-3H3
InChIKeyIFRLLOGKZMRHJR-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.72
Rot. Bonds2

About 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline

5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline (PubChem CID 107390548) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline.

Molecular Properties

Compound Name5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline
PubChem CID107390548
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline
SMILESCOC1(C)CCCN(c2cc(C)c(F)cc2N)C1
InChIInChI=1S/C14H21FN2O/c1-10-7-13(12(16)8-11(10)15)17-6-4-5-14(2,9-17)18-3/h7-8H,4-6,9,16H2,1-3H3
InChIKeyIFRLLOGKZMRHJR-UHFFFAOYSA-N
XLogP2.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline?
The IUPAC name of 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline (CID 107390548) is 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline.
What is the SMILES notation for 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline?
The canonical SMILES for 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline is COC1(C)CCCN(c2cc(C)c(F)cc2N)C1.
What is the InChIKey of 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline?
The InChIKey is IFRLLOGKZMRHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10-7-13(12(16)8-11(10)15)17-6-4-5-14(2,9-17)18-3/h7-8H,4-6,9,16H2,1-3H3.
What are the key properties of 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline?
5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline has a molecular weight of 252.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)-4-methylaniline is sourced from PubChem (CID 107390548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).