4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine

C9H8FN5O — CID 118370603

IUPAC4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine
SMILESCC1(F)Oc2ccc(N)cc2-n2nnnc21
InChIInChI=1S/C9H8FN5O/c1-9(10)8-12-13-14-15(8)6-4-5(11)2-3-7(6)16-9/h2-4H,11H2,1H3
InChIKeyVQFTWVNFQKECED-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.78
Rot. Bonds

About 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine

4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine (PubChem CID 118370603) has the molecular formula C9H8FN5O and a molecular weight of 221.20 g/mol. Its IUPAC name is 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine
PubChem CID118370603
Molecular FormulaC9H8FN5O
Molecular Weight221.20 g/mol
Exact Mass221.07
IUPAC Name4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine
SMILESCC1(F)Oc2ccc(N)cc2-n2nnnc21
InChIInChI=1S/C9H8FN5O/c1-9(10)8-12-13-14-15(8)6-4-5(11)2-3-7(6)16-9/h2-4H,11H2,1H3
InChIKeyVQFTWVNFQKECED-UHFFFAOYSA-N
XLogP0.78
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.78
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-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine (CID 118370603) is 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine is CC1(F)Oc2ccc(N)cc2-n2nnnc21.
What is the InChIKey of 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine?
The InChIKey is VQFTWVNFQKECED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O/c1-9(10)8-12-13-14-15(8)6-4-5(11)2-3-7(6)16-9/h2-4H,11H2,1H3.
What are the key properties of 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine?
4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine has a molecular weight of 221.20 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 118370603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).