4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline

C14H11FN6O2 — CID 51224967

IUPAC4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(NCc2nnnn2-c2ccccc2)ccc1F
InChIInChI=1S/C14H11FN6O2/c15-12-7-6-10(8-13(12)21(22)23)16-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8,16H,9H2
InChIKeyGXQRJBQOFKORSV-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.32
Rot. Bonds5

About 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline

4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline (PubChem CID 51224967) has the molecular formula C14H11FN6O2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
PubChem CID51224967
Molecular FormulaC14H11FN6O2
Molecular Weight314.28 g/mol
Exact Mass314.09
IUPAC Name4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(NCc2nnnn2-c2ccccc2)ccc1F
InChIInChI=1S/C14H11FN6O2/c15-12-7-6-10(8-13(12)21(22)23)16-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8,16H,9H2
InChIKeyGXQRJBQOFKORSV-UHFFFAOYSA-N
XLogP2.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline (CID 51224967) is 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline is O=[N+]([O-])c1cc(NCc2nnnn2-c2ccccc2)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline?
The InChIKey is GXQRJBQOFKORSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O2/c15-12-7-6-10(8-13(12)21(22)23)16-9-14-17-18-19-20(14)11-4-2-1-3-5-11/h1-8,16H,9H2.
What are the key properties of 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline?
4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline has a molecular weight of 314.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(1-phenyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 51224967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).