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

C11H12FN5O — CID 80716220

IUPAC4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
SMILESNc1ccc(F)c(-c2nnnn2C2CCOC2)c1
InChIInChI=1S/C11H12FN5O/c12-10-2-1-7(13)5-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyRZQKDQWKGCFUOA-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.02
Rot. Bonds2

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

4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline (PubChem CID 80716220) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
PubChem CID80716220
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
SMILESNc1ccc(F)c(-c2nnnn2C2CCOC2)c1
InChIInChI=1S/C11H12FN5O/c12-10-2-1-7(13)5-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyRZQKDQWKGCFUOA-UHFFFAOYSA-N
XLogP1.02
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.02
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 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline (CID 80716220) is 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline is Nc1ccc(F)c(-c2nnnn2C2CCOC2)c1.
What is the InChIKey of 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is RZQKDQWKGCFUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c12-10-2-1-7(13)5-9(10)11-14-15-16-17(11)8-3-4-18-6-8/h1-2,5,8H,3-4,6,13H2.
What are the key properties of 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline?
4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 249.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 80716220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).