4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane

C15H20FN — CID 134365668

IUPAC4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
SMILESCN1CCCC(CC2=C=CC=C(F)C=C2)CC1
InChIInChI=1S/C15H20FN/c1-17-10-3-5-14(9-11-17)12-13-4-2-6-15(16)8-7-13/h2,6-8,14H,3,5,9-12H2,1H3
InChIKeyVXBYATQSXZKQCZ-UHFFFAOYSA-N
MW233.33 g/mol
LogP3.61
Rot. Bonds2

About 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane

4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane (PubChem CID 134365668) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane.

Molecular Properties

Compound Name4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
PubChem CID134365668
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
SMILESCN1CCCC(CC2=C=CC=C(F)C=C2)CC1
InChIInChI=1S/C15H20FN/c1-17-10-3-5-14(9-11-17)12-13-4-2-6-15(16)8-7-13/h2,6-8,14H,3,5,9-12H2,1H3
InChIKeyVXBYATQSXZKQCZ-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-Fluorocyclohepta-1,4,6-trien-1-yl)azepane
CID 123319465
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-[(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
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-(4-Fluorocyclohepta-1,3,5-trien-1-yl)-1-methylpiperidine
CID 134365673
(Z,7S)-N-ethyl-7-fluoro-N,3-dimethyl-4-methylidenenon-5-en-1-amine
CID 134365675
4-[(3Z,5E)-5-fluoroocta-3,5-dien-2-yl]-1-methylazepane
CID 134365685
3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine
CID 134365706

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane?
The IUPAC name of 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane (CID 134365668) is 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane.
What is the SMILES notation for 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane?
The canonical SMILES for 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane is CN1CCCC(CC2=C=CC=C(F)C=C2)CC1.
What is the InChIKey of 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane?
The InChIKey is VXBYATQSXZKQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN/c1-17-10-3-5-14(9-11-17)12-13-4-2-6-15(16)8-7-13/h2,6-8,14H,3,5,9-12H2,1H3.
What are the key properties of 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane?
4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane has a molecular weight of 233.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane is sourced from PubChem (CID 134365668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).