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

C14H22FN — CID 144635895

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

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

4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane (PubChem CID 144635895) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane.

Molecular Properties

Compound Name4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
PubChem CID144635895
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
SMILESC/C=C\C(=C/C=C/F)C1CCCN(C)CC1
InChIInChI=1S/C14H22FN/c1-3-6-13(7-4-10-15)14-8-5-11-16(2)12-9-14/h3-4,6-7,10,14H,5,8-9,11-12H2,1-2H3/b6-3-,10-4+,13-7+
InChIKeyFBLFEVQJNMHBDN-ZHIVVBPDSA-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'}

Analyze 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine
CID 53831859
1-(8-Fluoro-4,5-dimethylnona-5,7-dienyl)piperidine
CID 123361404
4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane
CID 130216894
4-(1-Ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
CID 130216942
(3R)-3-[(2Z,4E)-4-fluoro-3-methylhepta-2,4,6-trienyl]-1-methylpiperidine
CID 134292242
4-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-1-methylpiperidine
CID 134365551
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
(6E,8E)-6-ethenyl-N,5-diethyl-9-fluoro-N-methyldeca-6,8-dien-1-amine
CID 134365586
4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-1-methylpiperidine
CID 134365607
3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
CID 134365608
(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine
CID 134365611
4-[(5-Fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
CID 134365668

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane?
The IUPAC name of 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane (CID 144635895) is 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane.
What is the SMILES notation for 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane?
The canonical SMILES for 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane is C/C=C\C(=C/C=C/F)C1CCCN(C)CC1.
What is the InChIKey of 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane?
The InChIKey is FBLFEVQJNMHBDN-ZHIVVBPDSA-N. The full InChI is InChI=1S/C14H22FN/c1-3-6-13(7-4-10-15)14-8-5-11-16(2)12-9-14/h3-4,6-7,10,14H,5,8-9,11-12H2,1-2H3/b6-3-,10-4+,13-7+.
What are the key properties of 4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane?
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-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,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane is sourced from PubChem (CID 144635895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).