4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane

C13H20FN — CID 134365826

IUPAC4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane
SMILESC/C=C\C(F)=C/C=C/C1CCCNCC1
InChIInChI=1S/C13H20FN/c1-2-5-13(14)8-3-6-12-7-4-10-15-11-9-12/h2-3,5-6,8,12,15H,4,7,9-11H2,1H3/b5-2-,6-3+,13-8+
InChIKeyPSJGABSSVJMQTE-WNABQXTHSA-N
MW209.31 g/mol
LogP3.36
Rot. Bonds3

About 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane

4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane (PubChem CID 134365826) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane.

Molecular Properties

Compound Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane
PubChem CID134365826
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane
SMILESC/C=C\C(F)=C/C=C/C1CCCNCC1
InChIInChI=1S/C13H20FN/c1-2-5-13(14)8-3-6-12-7-4-10-15-11-9-12/h2-3,5-6,8,12,15H,4,7,9-11H2,1H3/b5-2-,6-3+,13-8+
InChIKeyPSJGABSSVJMQTE-WNABQXTHSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-ethyl-2-[(2S)-2-fluoropentan-3-yl]pent-3-en-1-amine
CID 90261572
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
3-(5-Fluorocyclohepta-1,4,6-trien-1-yl)azepane
CID 123319465
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
7,9-difluoro-N,4-dimethyl-6-methylideneundeca-7,10-dien-1-amine
CID 130243324
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
(4R)-4-[(1E,3E,6Z)-4-fluorocycloocta-1,3,6-trien-1-yl]-N-methylhexan-1-amine
CID 134365657
4-[(3Z,5E)-5-fluoroocta-3,5-dien-2-yl]-1-methylazepane
CID 134365685
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
CID 134365707
(E)-8-fluoro-N,2,4,7-tetramethyloct-6-en-1-amine
CID 134388221

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane?
The IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane (CID 134365826) is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane.
What is the SMILES notation for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane?
The canonical SMILES for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane is C/C=C\C(F)=C/C=C/C1CCCNCC1.
What is the InChIKey of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane?
The InChIKey is PSJGABSSVJMQTE-WNABQXTHSA-N. The full InChI is InChI=1S/C13H20FN/c1-2-5-13(14)8-3-6-12-7-4-10-15-11-9-12/h2-3,5-6,8,12,15H,4,7,9-11H2,1H3/b5-2-,6-3+,13-8+.
What are the key properties of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane?
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane has a molecular weight of 209.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane is sourced from PubChem (CID 134365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).