5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine

C9H11FN6O — CID 135230277

IUPAC5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine
SMILESCOc1cc(F)cc(Nc2nnnn2C)c1N
InChIInChI=1S/C9H11FN6O/c1-16-9(13-14-15-16)12-6-3-5(10)4-7(17-2)8(6)11/h3-4H,11H2,1-2H3,(H,12,13,15)
InChIKeyOKLPHRRSXKQYDS-UHFFFAOYSA-N
MW238.23 g/mol
LogP0.68
Rot. Bonds3

About 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine

5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine (PubChem CID 135230277) has the molecular formula C9H11FN6O and a molecular weight of 238.23 g/mol. Its IUPAC name is 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine
PubChem CID135230277
Molecular FormulaC9H11FN6O
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Name5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine
SMILESCOc1cc(F)cc(Nc2nnnn2C)c1N
InChIInChI=1S/C9H11FN6O/c1-16-9(13-14-15-16)12-6-3-5(10)4-7(17-2)8(6)11/h3-4H,11H2,1-2H3,(H,12,13,15)
InChIKeyOKLPHRRSXKQYDS-UHFFFAOYSA-N
XLogP0.68
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine?
The IUPAC name of 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine (CID 135230277) is 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine is COc1cc(F)cc(Nc2nnnn2C)c1N.
What is the InChIKey of 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine?
The InChIKey is OKLPHRRSXKQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6O/c1-16-9(13-14-15-16)12-6-3-5(10)4-7(17-2)8(6)11/h3-4H,11H2,1-2H3,(H,12,13,15).
What are the key properties of 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine?
5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine has a molecular weight of 238.23 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methoxy-1-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 135230277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).