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

C13H11ClFN3O2 — CID 66076599

IUPAC4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C13H11ClFN3O2/c1-8(9-2-4-16-5-3-9)17-12-7-11(15)10(14)6-13(12)18(19)20/h2-8,17H,1H3
InChIKeyLICKGILHJNHSQA-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.96
Rot. Bonds4

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

4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 66076599) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
PubChem CID66076599
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Name4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C13H11ClFN3O2/c1-8(9-2-4-16-5-3-9)17-12-7-11(15)10(14)6-13(12)18(19)20/h2-8,17H,1H3
InChIKeyLICKGILHJNHSQA-UHFFFAOYSA-N
XLogP3.96
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.96
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-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 66079339
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 106891428
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
2,4-dichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43192035
2,4,5-trichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43096623
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline (CID 66076599) is 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline is CC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is LICKGILHJNHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-8(9-2-4-16-5-3-9)17-12-7-11(15)10(14)6-13(12)18(19)20/h2-8,17H,1H3.
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline?
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 295.70 g/mol, XLogP of 3.96, 4 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-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 66076599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).