5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline

C13H18BrFN2 — CID 62654350

IUPAC5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCN1CCC(CNc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-6-4-10(5-7-17)9-16-13-8-11(14)2-3-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyYJCYVZLFJUAXDU-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.34
Rot. Bonds3

About 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline

5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline (PubChem CID 62654350) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
PubChem CID62654350
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCN1CCC(CNc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-6-4-10(5-7-17)9-16-13-8-11(14)2-3-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyYJCYVZLFJUAXDU-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline (CID 62654350) is 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline is CN1CCC(CNc2cc(Br)ccc2F)CC1.
What is the InChIKey of 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The InChIKey is YJCYVZLFJUAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17-6-4-10(5-7-17)9-16-13-8-11(14)2-3-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline has a molecular weight of 301.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline is sourced from PubChem (CID 62654350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).