3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline

C13H18FN5 — CID 106330339

IUPAC3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(C)(CC)n1nnnc1-c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN5/c1-4-13(3,5-2)19-12(16-17-18-19)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyQHEZYOKZRBDCPJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.60
Rot. Bonds4

About 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline

3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline (PubChem CID 106330339) has the molecular formula C13H18FN5 and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline
PubChem CID106330339
Molecular FormulaC13H18FN5
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(C)(CC)n1nnnc1-c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN5/c1-4-13(3,5-2)19-12(16-17-18-19)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyQHEZYOKZRBDCPJ-UHFFFAOYSA-N
XLogP2.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline (CID 106330339) is 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline is CCC(C)(CC)n1nnnc1-c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is QHEZYOKZRBDCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5/c1-4-13(3,5-2)19-12(16-17-18-19)9-6-10(14)8-11(15)7-9/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline?
3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 263.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 106330339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).