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

C13H11FIN3O2 — CID 66102193

IUPAC5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C13H11FIN3O2/c1-8(11-4-2-3-5-16-11)17-12-6-9(14)10(15)7-13(12)18(19)20/h2-8,17H,1H3
InChIKeyPIBDQWOYIQQXHV-UHFFFAOYSA-N
MW387.15 g/mol
LogP3.91
Rot. Bonds4

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

5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline (PubChem CID 66102193) 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-2-ylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
PubChem CID66102193
Molecular FormulaC13H11FIN3O2
Molecular Weight387.15 g/mol
Exact Mass386.99
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C13H11FIN3O2/c1-8(11-4-2-3-5-16-11)17-12-6-9(14)10(15)7-13(12)18(19)20/h2-8,17H,1H3
InChIKeyPIBDQWOYIQQXHV-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-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
CID 56570331
3-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 60875745
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
CID 107609858
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline (CID 66102193) is 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline is CC(Nc1cc(F)c(I)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline?
The InChIKey is PIBDQWOYIQQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FIN3O2/c1-8(11-4-2-3-5-16-11)17-12-6-9(14)10(15)7-13(12)18(19)20/h2-8,17H,1H3.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-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-2-ylethyl)aniline is sourced from PubChem (CID 66102193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).