5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline

C12H16BrFN2 — CID 66112236

IUPAC5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
SMILESCC1CCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H16BrFN2/c1-8-2-4-16(5-3-8)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyHYMSRCYTDLDRRC-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.41
Rot. Bonds1

About 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline

5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline (PubChem CID 66112236) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
PubChem CID66112236
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
SMILESCC1CCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H16BrFN2/c1-8-2-4-16(5-3-8)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyHYMSRCYTDLDRRC-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline (CID 66112236) is 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline is CC1CCN(c2cc(F)c(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline?
The InChIKey is HYMSRCYTDLDRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-8-2-4-16(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-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline?
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline has a molecular weight of 287.18 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 66112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).