4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

C9H9FN6O2 — CID 115590428

IUPAC4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H9FN6O2/c1-5(9-12-14-15-13-9)11-7-3-2-6(10)4-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15)
InChIKeyZYROQSYOIRQHFW-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.42
Rot. Bonds4

About 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (PubChem CID 115590428) has the molecular formula C9H9FN6O2 and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
PubChem CID115590428
Molecular FormulaC9H9FN6O2
Molecular Weight252.21 g/mol
Exact Mass252.08
IUPAC Name4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H9FN6O2/c1-5(9-12-14-15-13-9)11-7-3-2-6(10)4-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15)
InChIKeyZYROQSYOIRQHFW-UHFFFAOYSA-N
XLogP1.42
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 66079339
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
4-hydrazinyl-3-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 62247833

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (CID 115590428) is 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The InChIKey is ZYROQSYOIRQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6O2/c1-5(9-12-14-15-13-9)11-7-3-2-6(10)4-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15).
What are the key properties of 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline has a molecular weight of 252.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 115590428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).