5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine

C13H20ClFN4 — CID 103552870

IUPAC5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
SMILESNc1cc(N)c(NCCN2CCCCC2)c(F)c1Cl
InChIInChI=1S/C13H20ClFN4/c14-11-9(16)8-10(17)13(12(11)15)18-4-7-19-5-2-1-3-6-19/h8,18H,1-7,16-17H2
InChIKeyCEPJQLUIMYLOCH-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.54
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine (PubChem CID 103552870) has the molecular formula C13H20ClFN4 and a molecular weight of 286.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
PubChem CID103552870
Molecular FormulaC13H20ClFN4
Molecular Weight286.78 g/mol
Exact Mass286.14
IUPAC Name5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
SMILESNc1cc(N)c(NCCN2CCCCC2)c(F)c1Cl
InChIInChI=1S/C13H20ClFN4/c14-11-9(16)8-10(17)13(12(11)15)18-4-7-19-5-2-1-3-6-19/h8,18H,1-7,16-17H2
InChIKeyCEPJQLUIMYLOCH-UHFFFAOYSA-N
XLogP2.54
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine
CID 103553520
4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine
CID 103553739
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
CID 106750490
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333701
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
5-chloro-1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-fluorobenzene-1,2,4-triamine
CID 103553524
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
4-bromo-2,6-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 114014994
2-chloro-4,6-dimethyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82088072

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine (CID 103552870) is 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine is Nc1cc(N)c(NCCN2CCCCC2)c(F)c1Cl.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine?
The InChIKey is CEPJQLUIMYLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4/c14-11-9(16)8-10(17)13(12(11)15)18-4-7-19-5-2-1-3-6-19/h8,18H,1-7,16-17H2.
What are the key properties of 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine has a molecular weight of 286.78 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine is sourced from PubChem (CID 103552870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).