5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline

C12H16ClFN2O — CID 66079538

IUPAC5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline
SMILESCOC1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C12H16ClFN2O/c1-17-8-2-4-16(5-3-8)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyYTRRPAPDQGYVHG-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.68
Rot. Bonds2

About 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline

5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline (PubChem CID 66079538) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline
PubChem CID66079538
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline
SMILESCOC1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C12H16ClFN2O/c1-17-8-2-4-16(5-3-8)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyYTRRPAPDQGYVHG-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.68
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 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline (CID 66079538) is 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline is COC1CCN(c2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline?
The InChIKey is YTRRPAPDQGYVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-17-8-2-4-16(5-3-8)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5,15H2,1H3.
What are the key properties of 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline?
5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline has a molecular weight of 258.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline is sourced from PubChem (CID 66079538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).