2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline

C13H11F2N3O2 — CID 43725169

IUPAC2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccncc1
InChIInChI=1S/C13H11F2N3O2/c1-8(9-2-4-16-5-3-9)17-12-7-13(18(19)20)11(15)6-10(12)14/h2-8,17H,1H3
InChIKeyXAYNKPASQRHRKB-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.44
Rot. Bonds4

About 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline

2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 43725169) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
PubChem CID43725169
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccncc1
InChIInChI=1S/C13H11F2N3O2/c1-8(9-2-4-16-5-3-9)17-12-7-13(18(19)20)11(15)6-10(12)14/h2-8,17H,1H3
InChIKeyXAYNKPASQRHRKB-UHFFFAOYSA-N
XLogP3.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.44
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

2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
5-nitro-N-(1-pyridin-4-ylethyl)-1H-pyrazol-4-amine
CID 114993640
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
2,3,4-trifluoro-N-(1-pyridin-4-ylethyl)aniline
CID 43192512
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline (CID 43725169) is 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline is CC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccncc1.
What is the InChIKey of 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is XAYNKPASQRHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-8(9-2-4-16-5-3-9)17-12-7-13(18(19)20)11(15)6-10(12)14/h2-8,17H,1H3.
What are the key properties of 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline?
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 279.25 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 43725169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).