4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline

C13H17ClFN3O2 — CID 66079566

IUPAC4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCC1CCCNC1
InChIInChI=1S/C13H17ClFN3O2/c14-10-6-13(18(19)20)12(7-11(10)15)17-5-3-9-2-1-4-16-8-9/h6-7,9,16-17H,1-5,8H2
InChIKeySUFCUPZLXLVYSB-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.19
Rot. Bonds5

About 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline

4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline (PubChem CID 66079566) 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-3-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
PubChem CID66079566
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCC1CCCNC1
InChIInChI=1S/C13H17ClFN3O2/c14-10-6-13(18(19)20)12(7-11(10)15)17-5-3-9-2-1-4-16-8-9/h6-7,9,16-17H,1-5,8H2
InChIKeySUFCUPZLXLVYSB-UHFFFAOYSA-N
XLogP3.19
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 63629259
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline (CID 66079566) is 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCCC1CCCNC1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The InChIKey is SUFCUPZLXLVYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c14-10-6-13(18(19)20)12(7-11(10)15)17-5-3-9-2-1-4-16-8-9/h6-7,9,16-17H,1-5,8H2.
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline has a molecular weight of 301.75 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 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-3-ylethyl)aniline is sourced from PubChem (CID 66079566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).