2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline

C16H23F2N5 — CID 155545537

IUPAC2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline
SMILESCCCCCCCCCNc1ccc(F)c(-c2nn[nH]n2)c1F
InChIInChI=1S/C16H23F2N5/c1-2-3-4-5-6-7-8-11-19-13-10-9-12(17)14(15(13)18)16-20-22-23-21-16/h9-10,19H,2-8,11H2,1H3,(H,20,21,22,23)
InChIKeyJYBPYRYAFXSYFO-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.31
Rot. Bonds10

About 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline

2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline (PubChem CID 155545537) has the molecular formula C16H23F2N5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline
PubChem CID155545537
Molecular FormulaC16H23F2N5
Molecular Weight323.39 g/mol
Exact Mass323.19
IUPAC Name2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline
SMILESCCCCCCCCCNc1ccc(F)c(-c2nn[nH]n2)c1F
InChIInChI=1S/C16H23F2N5/c1-2-3-4-5-6-7-8-11-19-13-10-9-12(17)14(15(13)18)16-20-22-23-21-16/h9-10,19H,2-8,11H2,1H3,(H,20,21,22,23)
InChIKeyJYBPYRYAFXSYFO-UHFFFAOYSA-N
XLogP4.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline (CID 155545537) is 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline is CCCCCCCCCNc1ccc(F)c(-c2nn[nH]n2)c1F.
What is the InChIKey of 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is JYBPYRYAFXSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5/c1-2-3-4-5-6-7-8-11-19-13-10-9-12(17)14(15(13)18)16-20-22-23-21-16/h9-10,19H,2-8,11H2,1H3,(H,20,21,22,23).
What are the key properties of 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline?
2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 323.39 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-nonyl-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 155545537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).