4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline

C12H16FN5 — CID 55108716

IUPAC4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1cc(N)ccc1F
InChIInChI=1S/C12H16FN5/c1-3-8(2)7-18-12(15-16-17-18)10-6-9(14)4-5-11(10)13/h4-6,8H,3,7,14H2,1-2H3
InChIKeyZNGPOWKDOKRSMY-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.11
Rot. Bonds4

About 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline

4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline (PubChem CID 55108716) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
PubChem CID55108716
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1cc(N)ccc1F
InChIInChI=1S/C12H16FN5/c1-3-8(2)7-18-12(15-16-17-18)10-6-9(14)4-5-11(10)13/h4-6,8H,3,7,14H2,1-2H3
InChIKeyZNGPOWKDOKRSMY-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline (CID 55108716) is 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline is CCC(C)Cn1nnnc1-c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The InChIKey is ZNGPOWKDOKRSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5/c1-3-8(2)7-18-12(15-16-17-18)10-6-9(14)4-5-11(10)13/h4-6,8H,3,7,14H2,1-2H3.
What are the key properties of 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 55108716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).