4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane

C14H20FN — CID 144635900

IUPAC4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
SMILESCN1CCCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C14H20FN/c1-16-10-3-5-13(9-11-16)12-4-2-6-14(15)8-7-12/h4,6-8,13H,2-3,5,9-11H2,1H3
InChIKeyLAPSSPBBWGEODT-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.46
Rot. Bonds1

About 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane

4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane (PubChem CID 144635900) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane.

Molecular Properties

Compound Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
PubChem CID144635900
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
SMILESCN1CCCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C14H20FN/c1-16-10-3-5-13(9-11-16)12-4-2-6-14(15)8-7-12/h4,6-8,13H,2-3,5,9-11H2,1H3
InChIKeyLAPSSPBBWGEODT-UHFFFAOYSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane?
The IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane (CID 144635900) is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane.
What is the SMILES notation for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane?
The canonical SMILES for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane is CN1CCCC(C2=CCC=C(F)C=C2)CC1.
What is the InChIKey of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane?
The InChIKey is LAPSSPBBWGEODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN/c1-16-10-3-5-13(9-11-16)12-4-2-6-14(15)8-7-12/h4,6-8,13H,2-3,5,9-11H2,1H3.
What are the key properties of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane?
4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane has a molecular weight of 221.32 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane is sourced from PubChem (CID 144635900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).