4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine

C9H11FN6 — CID 23517109

IUPAC4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(F)ccc1NCCn1cnnn1
InChIInChI=1S/C9H11FN6/c10-7-1-2-9(8(11)5-7)12-3-4-16-6-13-14-15-16/h1-2,5-6,12H,3-4,11H2
InChIKeyKCMBOTNZVZXHKZ-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.51
Rot. Bonds4

About 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine

4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine (PubChem CID 23517109) has the molecular formula C9H11FN6 and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine
PubChem CID23517109
Molecular FormulaC9H11FN6
Molecular Weight222.23 g/mol
Exact Mass222.10
IUPAC Name4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(F)ccc1NCCn1cnnn1
InChIInChI=1S/C9H11FN6/c10-7-1-2-9(8(11)5-7)12-3-4-16-6-13-14-15-16/h1-2,5-6,12H,3-4,11H2
InChIKeyKCMBOTNZVZXHKZ-UHFFFAOYSA-N
XLogP0.51
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
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-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine (CID 23517109) is 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine is Nc1cc(F)ccc1NCCn1cnnn1.
What is the InChIKey of 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine?
The InChIKey is KCMBOTNZVZXHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6/c10-7-1-2-9(8(11)5-7)12-3-4-16-6-13-14-15-16/h1-2,5-6,12H,3-4,11H2.
What are the key properties of 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine?
4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine has a molecular weight of 222.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[2-(tetrazol-1-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 23517109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).