3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline

C13H18FN5 — CID 55038008

IUPAC3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline
SMILESCCCC(CC)n1nnnc1-c1ccc(N)cc1F
InChIInChI=1S/C13H18FN5/c1-3-5-10(4-2)19-13(16-17-18-19)11-7-6-9(15)8-12(11)14/h6-8,10H,3-5,15H2,1-2H3
InChIKeyNCCUDQWTMMOJBY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.81
Rot. Bonds5

About 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline

3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline (PubChem CID 55038008) has the molecular formula C13H18FN5 and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline
PubChem CID55038008
Molecular FormulaC13H18FN5
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline
SMILESCCCC(CC)n1nnnc1-c1ccc(N)cc1F
InChIInChI=1S/C13H18FN5/c1-3-5-10(4-2)19-13(16-17-18-19)11-7-6-9(15)8-12(11)14/h6-8,10H,3-5,15H2,1-2H3
InChIKeyNCCUDQWTMMOJBY-UHFFFAOYSA-N
XLogP2.81
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.81
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 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline?
The IUPAC name of 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline (CID 55038008) is 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline?
The canonical SMILES for 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline is CCCC(CC)n1nnnc1-c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline?
The InChIKey is NCCUDQWTMMOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5/c1-3-5-10(4-2)19-13(16-17-18-19)11-7-6-9(15)8-12(11)14/h6-8,10H,3-5,15H2,1-2H3.
What are the key properties of 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline?
3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline has a molecular weight of 263.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-hexan-3-yltetrazol-5-yl)aniline is sourced from PubChem (CID 55038008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).