4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline

C16H25FN2O — CID 114592031

IUPAC4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCCOc1cc(N2CC(C)CC(C)C2C)c(N)cc1F
InChIInChI=1S/C16H25FN2O/c1-5-20-16-8-15(14(18)7-13(16)17)19-9-10(2)6-11(3)12(19)4/h7-8,10-12H,5-6,9,18H2,1-4H3
InChIKeyDRMDDKMIONXPLV-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.68
Rot. Bonds3

About 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline

4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline (PubChem CID 114592031) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline
PubChem CID114592031
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCCOc1cc(N2CC(C)CC(C)C2C)c(N)cc1F
InChIInChI=1S/C16H25FN2O/c1-5-20-16-8-15(14(18)7-13(16)17)19-9-10(2)6-11(3)12(19)4/h7-8,10-12H,5-6,9,18H2,1-4H3
InChIKeyDRMDDKMIONXPLV-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.68
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 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline (CID 114592031) is 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline is CCOc1cc(N2CC(C)CC(C)C2C)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline?
The InChIKey is DRMDDKMIONXPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-5-20-16-8-15(14(18)7-13(16)17)19-9-10(2)6-11(3)12(19)4/h7-8,10-12H,5-6,9,18H2,1-4H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline?
4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline has a molecular weight of 280.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)aniline is sourced from PubChem (CID 114592031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).