5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline

C13H18BrFN2 — CID 62654177

IUPAC5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(CNc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H18BrFN2/c1-17-6-2-3-10(9-17)8-16-13-7-11(14)4-5-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyDFPUVRFGIZZABL-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.34
Rot. Bonds3

About 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline

5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline (PubChem CID 62654177) 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-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
PubChem CID62654177
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(CNc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H18BrFN2/c1-17-6-2-3-10(9-17)8-16-13-7-11(14)4-5-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyDFPUVRFGIZZABL-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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Related Compounds

4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 113325246
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107629665
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239342
4-bromo-N-(cyclohexylmethyl)-2-fluoroaniline
CID 29052172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline (CID 62654177) is 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline is CN1CCCC(CNc2cc(Br)ccc2F)C1.
What is the InChIKey of 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The InChIKey is DFPUVRFGIZZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17-6-2-3-10(9-17)8-16-13-7-11(14)4-5-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-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-3-yl)methyl]aniline is sourced from PubChem (CID 62654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).