5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline

C13H11FIN3O2 — CID 66101998

IUPAC5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C13H11FIN3O2/c1-8(9-3-2-4-16-7-9)17-12-5-10(14)11(15)6-13(12)18(19)20/h2-8,17H,1H3
InChIKeyABMUAQDZFKJRLU-UHFFFAOYSA-N
MW387.15 g/mol
LogP3.91
Rot. Bonds4

About 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline

5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline (PubChem CID 66101998) has the molecular formula C13H11FIN3O2 and a molecular weight of 387.15 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
PubChem CID66101998
Molecular FormulaC13H11FIN3O2
Molecular Weight387.15 g/mol
Exact Mass386.99
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C13H11FIN3O2/c1-8(9-3-2-4-16-7-9)17-12-5-10(14)11(15)6-13(12)18(19)20/h2-8,17H,1H3
InChIKeyABMUAQDZFKJRLU-UHFFFAOYSA-N
XLogP3.91
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
2-fluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43194891
3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline (CID 66101998) is 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline is CC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The InChIKey is ABMUAQDZFKJRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FIN3O2/c1-8(9-3-2-4-16-7-9)17-12-5-10(14)11(15)6-13(12)18(19)20/h2-8,17H,1H3.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline has a molecular weight of 387.15 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 66101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).