5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine

C13H21FN2 — CID 142083480

IUPAC5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine
SMILES[H]/N=C(\C(=C)C=CC(F)CC)N1CCCCC1
InChIInChI=1S/C13H21FN2/c1-3-12(14)8-7-11(2)13(15)16-9-5-4-6-10-16/h7-8,12,15H,2-6,9-10H2,1H3/b8-7?,15-13+
InChIKeyMWKZCXVMFKBBAJ-UIDWEYITSA-N
MW224.32 g/mol
LogP3.31
Rot. Bonds4

About 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine

5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine (PubChem CID 142083480) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine.

Molecular Properties

Compound Name5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine
PubChem CID142083480
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine
SMILES[H]/N=C(\C(=C)C=CC(F)CC)N1CCCCC1
InChIInChI=1S/C13H21FN2/c1-3-12(14)8-7-11(2)13(15)16-9-5-4-6-10-16/h7-8,12,15H,2-6,9-10H2,1H3/b8-7?,15-13+
InChIKeyMWKZCXVMFKBBAJ-UIDWEYITSA-N
XLogP3.31
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-6-fluoro-4-methylidenehept-5-enyl]-N-methylethanimidamide
CID 141963030
1-[4-[(3Z,5Z)-3-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanimine
CID 144041333
(2E,3Z,5E)-2-ethylidene-6-fluoro-5-methyl-1-piperidin-1-ylhepta-3,5-dien-1-imine
CID 142082960
(3,5-Dimethylpiperidin-1-yl)-(5-methylcyclohepta-1,4,6-trien-1-yl)methanimine;ethane
CID 141997071
N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-methylethanimidamide
CID 142132142
(3Z)-N-methyl-3-prop-2-enylidenepiperidin-2-imine;propane
CID 143201854
(2Z,4Z)-2,4-dimethyl-1-piperidin-1-ylhexa-2,4-dien-1-imine
CID 144492340
(3Z)-N-methyl-3-[(2E)-penta-2,4-dienylidene]piperidin-2-imine
CID 144497135
N-methyl-N-[2-(2-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclopenta-1,3-diene-1-carboximidamide
CID 146614260
Cyclohexa-1,5-dien-1-yl(piperidin-1-yl)methanimine
CID 173151829
(2Z,4E)-4-methyl-1-piperidin-1-ylhexa-2,4-dien-1-imine
CID 177982841
(3,5-Dimethylpiperidin-1-yl)-(5-methylcyclohepta-1,4,6-trien-1-yl)methanimine
CID 141997072

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine?
The IUPAC name of 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine (CID 142083480) is 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine.
What is the SMILES notation for 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine?
The canonical SMILES for 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine is [H]/N=C(\C(=C)C=CC(F)CC)N1CCCCC1.
What is the InChIKey of 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine?
The InChIKey is MWKZCXVMFKBBAJ-UIDWEYITSA-N. The full InChI is InChI=1S/C13H21FN2/c1-3-12(14)8-7-11(2)13(15)16-9-5-4-6-10-16/h7-8,12,15H,2-6,9-10H2,1H3/b8-7?,15-13+.
What are the key properties of 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine?
5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine has a molecular weight of 224.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylidene-1-piperidin-1-ylhept-3-en-1-imine is sourced from PubChem (CID 142083480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).