N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine

C13H17ClFN3O2 — CID 66077000

IUPACN-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
SMILESCCN1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClFN3O2/c1-2-17-5-3-9(4-6-17)16-12-8-11(15)10(14)7-13(12)18(19)20/h7-9,16H,2-6H2,1H3
InChIKeyNUOXTSUFJGGPMJ-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.28
Rot. Bonds4

About N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine

N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine (PubChem CID 66077000) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
PubChem CID66077000
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
SMILESCCN1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClFN3O2/c1-2-17-5-3-9(4-6-17)16-12-8-11(15)10(14)7-13(12)18(19)20/h7-9,16H,2-6H2,1H3
InChIKeyNUOXTSUFJGGPMJ-UHFFFAOYSA-N
XLogP3.28
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.28
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-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
1-ethyl-N-(2,4,5-trifluorophenyl)piperidin-4-amine
CID 62816568
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine?
The IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine (CID 66077000) is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine.
What is the SMILES notation for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine?
The canonical SMILES for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine is CCN1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine?
The InChIKey is NUOXTSUFJGGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-2-17-5-3-9(4-6-17)16-12-8-11(15)10(14)7-13(12)18(19)20/h7-9,16H,2-6H2,1H3.
What are the key properties of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine?
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine has a molecular weight of 301.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine is sourced from PubChem (CID 66077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).