2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline

C12H16FN5 — CID 55103027

IUPAC2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline
SMILESCCCC(C)n1nnnc1-c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-11(14)10(13)7-9/h5-8H,3-4,14H2,1-2H3
InChIKeyZZKWRHYAARTZPL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.42
Rot. Bonds4

About 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline

2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline (PubChem CID 55103027) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline
PubChem CID55103027
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline
SMILESCCCC(C)n1nnnc1-c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-11(14)10(13)7-9/h5-8H,3-4,14H2,1-2H3
InChIKeyZZKWRHYAARTZPL-UHFFFAOYSA-N
XLogP2.42
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline?
The IUPAC name of 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline (CID 55103027) is 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline?
The canonical SMILES for 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline is CCCC(C)n1nnnc1-c1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline?
The InChIKey is ZZKWRHYAARTZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5/c1-3-4-8(2)18-12(15-16-17-18)9-5-6-11(14)10(13)7-9/h5-8H,3-4,14H2,1-2H3.
What are the key properties of 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline?
2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline has a molecular weight of 249.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-pentan-2-yltetrazol-5-yl)aniline is sourced from PubChem (CID 55103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).