2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine

C14H21ClFN3 — CID 117045111

IUPAC2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCc1cc(Cl)c(CN2CCN(CCN)CC2)cc1F
InChIInChI=1S/C14H21ClFN3/c1-11-8-13(15)12(9-14(11)16)10-19-6-4-18(3-2-17)5-7-19/h8-9H,2-7,10,17H2,1H3
InChIKeyKUCGEYYJCGARDO-UHFFFAOYSA-N
MW285.79 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine

2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine (PubChem CID 117045111) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine
PubChem CID117045111
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCc1cc(Cl)c(CN2CCN(CCN)CC2)cc1F
InChIInChI=1S/C14H21ClFN3/c1-11-8-13(15)12(9-14(11)16)10-19-6-4-18(3-2-17)5-7-19/h8-9H,2-7,10,17H2,1H3
InChIKeyKUCGEYYJCGARDO-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 117045115
2-[1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]ethanamine
CID 117045104
[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]morpholin-2-yl]methanol
CID 117045082
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
1-butyl-4-(2-chloro-4-fluoro-5-methylphenyl)piperazine
CID 141108645
1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine
CID 173262581
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
2-(2-chloro-5-fluoro-4-methylphenyl)-2,2-difluoroethanamine
CID 116838633
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
CID 77082738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine (CID 117045111) is 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine is Cc1cc(Cl)c(CN2CCN(CCN)CC2)cc1F.
What is the InChIKey of 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is KUCGEYYJCGARDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-11-8-13(15)12(9-14(11)16)10-19-6-4-18(3-2-17)5-7-19/h8-9H,2-7,10,17H2,1H3.
What are the key properties of 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine?
2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 285.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 117045111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).