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

C13H18ClFN2O — CID 107390537

IUPAC5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline
SMILESCOC1(C)CCCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C13H18ClFN2O/c1-13(18-2)4-3-5-17(8-13)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8,16H2,1-2H3
InChIKeyLCMCNASMNYPOIF-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.07
Rot. Bonds2

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

5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline (PubChem CID 107390537) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline
PubChem CID107390537
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline
SMILESCOC1(C)CCCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C13H18ClFN2O/c1-13(18-2)4-3-5-17(8-13)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8,16H2,1-2H3
InChIKeyLCMCNASMNYPOIF-UHFFFAOYSA-N
XLogP3.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline (CID 107390537) is 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline is COC1(C)CCCN(c2cc(F)c(Cl)cc2N)C1.
What is the InChIKey of 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline?
The InChIKey is LCMCNASMNYPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-13(18-2)4-3-5-17(8-13)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8,16H2,1-2H3.
What are the key properties of 5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline?
5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline has a molecular weight of 272.75 g/mol, XLogP of 3.07, 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-(3-methoxy-3-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 107390537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).