5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline

C13H19BrFN3 — CID 115239342

IUPAC5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
SMILESCN1CCNC(CCNc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H19BrFN3/c1-18-7-6-16-11(9-18)4-5-17-13-8-10(14)2-3-12(13)15/h2-3,8,11,16-17H,4-7,9H2,1H3
InChIKeyHIWQUIKEYKZJAQ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.29
Rot. Bonds4

About 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline

5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline (PubChem CID 115239342) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
PubChem CID115239342
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
SMILESCN1CCNC(CCNc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H19BrFN3/c1-18-7-6-16-11(9-18)4-5-17-13-8-10(14)2-3-12(13)15/h2-3,8,11,16-17H,4-7,9H2,1H3
InChIKeyHIWQUIKEYKZJAQ-UHFFFAOYSA-N
XLogP2.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-methyl-2-(4-methylpiperazin-2-yl)ethanamine
CID 116956912
1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
CID 116920030
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
5-chloro-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044847
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238533
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239419
N-[(4-bromophenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238651
(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
CID 68989804
4-fluoro-N,3-dimethyl-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239371
1-methyl-3-(2-phenylethyl)piperazine
CID 82470032
5-bromo-2-fluoro-N-(4-methylpentyl)aniline
CID 83157091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline (CID 115239342) is 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline is CN1CCNC(CCNc2cc(Br)ccc2F)C1.
What is the InChIKey of 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline?
The InChIKey is HIWQUIKEYKZJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-18-7-6-16-11(9-18)4-5-17-13-8-10(14)2-3-12(13)15/h2-3,8,11,16-17H,4-7,9H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline?
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline has a molecular weight of 316.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline is sourced from PubChem (CID 115239342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).