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

C14H22FN — CID 134365567

IUPAC4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
SMILESC/C=C\C(F)=C/C=C/C1CCCN(C)CC1
InChIInChI=1S/C14H22FN/c1-3-6-14(15)9-4-7-13-8-5-11-16(2)12-10-13/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3/b6-3-,7-4+,14-9+
InChIKeyNAGLHIYEUUFFGZ-LEIJZVTGSA-N
MW223.34 g/mol
LogP3.70
Rot. Bonds3

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

4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane (PubChem CID 134365567) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane.

Molecular Properties

Compound Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
PubChem CID134365567
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
SMILESC/C=C\C(F)=C/C=C/C1CCCN(C)CC1
InChIInChI=1S/C14H22FN/c1-3-6-14(15)9-4-7-13-8-5-11-16(2)12-10-13/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3/b6-3-,7-4+,14-9+
InChIKeyNAGLHIYEUUFFGZ-LEIJZVTGSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane?
The IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane (CID 134365567) is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane.
What is the SMILES notation for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane?
The canonical SMILES for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane is C/C=C\C(F)=C/C=C/C1CCCN(C)CC1.
What is the InChIKey of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane?
The InChIKey is NAGLHIYEUUFFGZ-LEIJZVTGSA-N. The full InChI is InChI=1S/C14H22FN/c1-3-6-14(15)9-4-7-13-8-5-11-16(2)12-10-13/h3-4,6-7,9,13H,5,8,10-12H2,1-2H3/b6-3-,7-4+,14-9+.
What are the key properties of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane?
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane has a molecular weight of 223.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 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]-1-methylazepane is sourced from PubChem (CID 134365567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).