3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane

C13H18FN — CID 123319465

IUPAC3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane
SMILESFC1=CCC=C(C2CCCCNC2)C=C1
InChIInChI=1S/C13H18FN/c14-13-6-3-5-11(7-8-13)12-4-1-2-9-15-10-12/h5-8,12,15H,1-4,9-10H2
InChIKeyZCEKCLOUIHGPJY-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.12
Rot. Bonds1

About 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane

3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane (PubChem CID 123319465) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane.

Molecular Properties

Compound Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane
PubChem CID123319465
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane
SMILESFC1=CCC=C(C2CCCCNC2)C=C1
InChIInChI=1S/C13H18FN/c14-13-6-3-5-11(7-8-13)12-4-1-2-9-15-10-12/h5-8,12,15H,1-4,9-10H2
InChIKeyZCEKCLOUIHGPJY-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7,9-difluoro-N,4-dimethyl-6-methylideneundeca-7,10-dien-1-amine
CID 130243324
(4R)-4-[(1E,3E,6Z)-4-fluorocycloocta-1,3,6-trien-1-yl]-N-methylhexan-1-amine
CID 134365657
4-[(5-Fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
CID 134365668
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane
CID 134365826
8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine
CID 141457985
(5Z)-N-ethyl-7-fluoro-3-methyl-4-methylideneocta-5,7-dien-1-amine
CID 142170706
4-[7-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine
CID 142862526
4-[(4E)-5-fluorohepta-4,6-dienyl]piperidine
CID 142871635
4-(2-Fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperidine
CID 143792374
2-cyclohexa-1,3-dien-1-yl-N-(2-fluoroethyl)propan-1-amine
CID 144377154
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
CID 144635900
2-(5-ethyl-4-fluorocyclohexa-2,4-dien-1-yl)-N-methylethanamine
CID 166812270

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane?
The IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane (CID 123319465) is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane.
What is the SMILES notation for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane?
The canonical SMILES for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane is FC1=CCC=C(C2CCCCNC2)C=C1.
What is the InChIKey of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane?
The InChIKey is ZCEKCLOUIHGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c14-13-6-3-5-11(7-8-13)12-4-1-2-9-15-10-12/h5-8,12,15H,1-4,9-10H2.
What are the key properties of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane?
3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane has a molecular weight of 207.29 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)azepane is sourced from PubChem (CID 123319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).