4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline

C13H17ClFN3O2 — CID 66077199

IUPAC4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCN1CCCCC1
InChIInChI=1S/C13H17ClFN3O2/c14-10-8-13(18(19)20)12(9-11(10)15)16-4-7-17-5-2-1-3-6-17/h8-9,16H,1-7H2
InChIKeyTVUCDFOWYWQTSA-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.29
Rot. Bonds5

About 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline

4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline (PubChem CID 66077199) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
PubChem CID66077199
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCN1CCCCC1
InChIInChI=1S/C13H17ClFN3O2/c14-10-8-13(18(19)20)12(9-11(10)15)16-4-7-17-5-2-1-3-6-17/h8-9,16H,1-7H2
InChIKeyTVUCDFOWYWQTSA-UHFFFAOYSA-N
XLogP3.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326043
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline (CID 66077199) is 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCCN1CCCCC1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline?
The InChIKey is TVUCDFOWYWQTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c14-10-8-13(18(19)20)12(9-11(10)15)16-4-7-17-5-2-1-3-6-17/h8-9,16H,1-7H2.
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline?
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline has a molecular weight of 301.75 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline is sourced from PubChem (CID 66077199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).