3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine

C8H11FN2 — CID 176658157

IUPAC3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCNC1=C(F)C=C(N)CC=C1
InChIInChI=1S/C8H11FN2/c1-11-8-4-2-3-6(10)5-7(8)9/h2,4-5,11H,3,10H2,1H3
InChIKeyYQVYIJOXAYABKL-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.19
Rot. Bonds1

About 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine

3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 176658157) has the molecular formula C8H11FN2 and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
PubChem CID176658157
Molecular FormulaC8H11FN2
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCNC1=C(F)C=C(N)CC=C1
InChIInChI=1S/C8H11FN2/c1-11-8-4-2-3-6(10)5-7(8)9/h2,4-5,11H,3,10H2,1H3
InChIKeyYQVYIJOXAYABKL-UHFFFAOYSA-N
XLogP1.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The IUPAC name of 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine (CID 176658157) is 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine is CNC1=C(F)C=C(N)CC=C1.
What is the InChIKey of 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The InChIKey is YQVYIJOXAYABKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2/c1-11-8-4-2-3-6(10)5-7(8)9/h2,4-5,11H,3,10H2,1H3.
What are the key properties of 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 154.19 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 176658157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).