1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene

C9H11FN+ — CID 91217586

IUPAC1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CC(C)=CC(C)=[N+]1F
InChIInChI=1S/C9H11FN/c1-7-4-5-8(2)11(10)9(3)6-7/h4,6H,1-3H3/q+1
InChIKeyBMILHNIJUPQAME-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.36
Rot. Bonds

About 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene

1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene (PubChem CID 91217586) has the molecular formula C9H11FN+ and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene
PubChem CID91217586
Molecular FormulaC9H11FN+
Molecular Weight152.19 g/mol
Exact Mass152.09
IUPAC Name1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CC(C)=CC(C)=[N+]1F
InChIInChI=1S/C9H11FN/c1-7-4-5-8(2)11(10)9(3)6-7/h4,6H,1-3H3/q+1
InChIKeyBMILHNIJUPQAME-UHFFFAOYSA-N
XLogP2.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene (CID 91217586) is 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene is CC1=C=CC(C)=CC(C)=[N+]1F.
What is the InChIKey of 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene?
The InChIKey is BMILHNIJUPQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN/c1-7-4-5-8(2)11(10)9(3)6-7/h4,6H,1-3H3/q+1.
What are the key properties of 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene?
1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene has a molecular weight of 152.19 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 91217586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).