4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane

C16H22FN — CID 134365707

IUPAC4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
SMILESC=CC=C=C(/C=C\C(=C)F)C1CCCN(C)CC1
InChIInChI=1S/C16H22FN/c1-4-5-7-15(10-9-14(2)17)16-8-6-12-18(3)13-11-16/h4-5,9-10,16H,1-2,6,8,11-13H2,3H3/b10-9-
InChIKeyMWJBQBKGYGGHBX-KTKRTIGZSA-N
MW247.36 g/mol
LogP4.03
Rot. Bonds4

About 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane

4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane (PubChem CID 134365707) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane.

Molecular Properties

Compound Name4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
PubChem CID134365707
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
SMILESC=CC=C=C(/C=C\C(=C)F)C1CCCN(C)CC1
InChIInChI=1S/C16H22FN/c1-4-5-7-15(10-9-14(2)17)16-8-6-12-18(3)13-11-16/h4-5,9-10,16H,1-2,6,8,11-13H2,3H3/b10-9-
InChIKeyMWJBQBKGYGGHBX-KTKRTIGZSA-N
XLogP4.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
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
(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-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane?
The IUPAC name of 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane (CID 134365707) is 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane.
What is the SMILES notation for 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane?
The canonical SMILES for 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane is C=CC=C=C(/C=C\C(=C)F)C1CCCN(C)CC1.
What is the InChIKey of 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane?
The InChIKey is MWJBQBKGYGGHBX-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H22FN/c1-4-5-7-15(10-9-14(2)17)16-8-6-12-18(3)13-11-16/h4-5,9-10,16H,1-2,6,8,11-13H2,3H3/b10-9-.
What are the key properties of 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane?
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane has a molecular weight of 247.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane is sourced from PubChem (CID 134365707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).