1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium

C14H21FN+ — CID 157047690

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium
SMILESC=C1CC[N+](C)(CC2=CCCC=C2)CC1F
InChIInChI=1S/C14H21FN/c1-12-8-9-16(2,11-14(12)15)10-13-6-4-3-5-7-13/h4,6-7,14H,1,3,5,8-11H2,2H3/q+1
InChIKeyAADBUVQNUVMZIM-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.01
Rot. Bonds2

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium (PubChem CID 157047690) has the molecular formula C14H21FN+ and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium
PubChem CID157047690
Molecular FormulaC14H21FN+
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium
SMILESC=C1CC[N+](C)(CC2=CCCC=C2)CC1F
InChIInChI=1S/C14H21FN/c1-12-8-9-16(2,11-14(12)15)10-13-6-4-3-5-7-13/h4,6-7,14H,1,3,5,8-11H2,2H3/q+1
InChIKeyAADBUVQNUVMZIM-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Geranylpiperidine
CID 12760939
1,1'-Dimethyl-1,1',2,2',3,3',6,6'-octahydro-4,4'-bipyridine
CID 171013
Bromo[2-(1-piperidinylmethyl)phenyl]magnesium
CID 16217258
[3-(1-Piperidinylmethyl)phenyl]magnesium bromide
CID 16217259
(4-(1-Piperidinylmethyl)phenyl)magnesium bromide
CID 16217260
1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium
CID 6152674
Ethyl viologen
CID 91704654
1-(3,7-Dimethylocta-2,6-dien-1-yl)piperidine
CID 53765235
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68536267
n-Allyltetrahydroisoquinoline
CID 69120546
N-(2,7-dimethyl-2,7-octadienyl)piperidine
CID 86023806
2-Ethyltetrahydroisoquinoline
CID 129739616

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium (CID 157047690) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium is C=C1CC[N+](C)(CC2=CCCC=C2)CC1F.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium?
The InChIKey is AADBUVQNUVMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN/c1-12-8-9-16(2,11-14(12)15)10-13-6-4-3-5-7-13/h4,6-7,14H,1,3,5,8-11H2,2H3/q+1.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium has a molecular weight of 222.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-fluoro-1-methyl-4-methylidenepiperidin-1-ium is sourced from PubChem (CID 157047690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).