5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

C9H12FN — CID 130272610

IUPAC5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=CC(C)(F)C=C1
InChIInChI=1S/C9H12FN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3
InChIKeyGBWPFNKLAHWIPG-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.94
Rot. Bonds1

About 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 130272610) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
PubChem CID130272610
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=CC(C)(F)C=C1
InChIInChI=1S/C9H12FN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3
InChIKeyGBWPFNKLAHWIPG-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (CID 130272610) is 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is CNC1=CC=CC(C)(F)C=C1.
What is the InChIKey of 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is GBWPFNKLAHWIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3.
What are the key properties of 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 153.20 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 130272610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).