2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline

C13H14FN5O — CID 80714826

IUPAC2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2C2CC3CCC2O3)cc1F
InChIInChI=1S/C13H14FN5O/c14-9-5-7(1-3-10(9)15)13-16-17-18-19(13)11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6,15H2
InChIKeyWHXIMEZLLNIJDY-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.55
Rot. Bonds2

About 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline

2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline (PubChem CID 80714826) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
PubChem CID80714826
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2C2CC3CCC2O3)cc1F
InChIInChI=1S/C13H14FN5O/c14-9-5-7(1-3-10(9)15)13-16-17-18-19(13)11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6,15H2
InChIKeyWHXIMEZLLNIJDY-UHFFFAOYSA-N
XLogP1.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline (CID 80714826) is 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2C2CC3CCC2O3)cc1F.
What is the InChIKey of 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is WHXIMEZLLNIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-9-5-7(1-3-10(9)15)13-16-17-18-19(13)11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12H,2,4,6,15H2.
What are the key properties of 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 275.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 80714826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).