3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine

C12H20FNO — CID 134530858

IUPAC3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine
SMILESC/C=C\C(OC1CN(C)C1)=C(\F)C(C)C
InChIInChI=1S/C12H20FNO/c1-5-6-11(12(13)9(2)3)15-10-7-14(4)8-10/h5-6,9-10H,7-8H2,1-4H3/b6-5-,12-11-
InChIKeyLLVPNDOTYFTOMO-KSIKAEMPSA-N
MW213.30 g/mol
LogP2.73
Rot. Bonds4

About 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine

3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine (PubChem CID 134530858) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine.

Molecular Properties

Compound Name3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine
PubChem CID134530858
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine
SMILESC/C=C\C(OC1CN(C)C1)=C(\F)C(C)C
InChIInChI=1S/C12H20FNO/c1-5-6-11(12(13)9(2)3)15-10-7-14(4)8-10/h5-6,9-10H,7-8H2,1-4H3/b6-5-,12-11-
InChIKeyLLVPNDOTYFTOMO-KSIKAEMPSA-N
XLogP2.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
CID 164736921
2-(2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
CID 166648988
2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
CID 169112623
N,N-dimethyl-2-(7-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 129059990
N,N-dimethyl-2-[(5R)-5-methylcyclohepta-1,3,6-trien-1-yl]oxyethanamine
CID 134534485
2-(2,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-N,N-dimethylethanamine;methane
CID 142981286
ethane;1-methyl-3-[(3Z)-2-methylidenehexa-3,5-dienoxy]azetidine
CID 144279175
1-Methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
CID 170092929
2-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylpropan-1-amine
CID 173000729
1-Ethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
CID 173070889
3-Cyclohexa-1,5-dien-1-yloxy-1-ethylazetidine
CID 173070902
3-Cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine
CID 173071040

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine?
The IUPAC name of 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine (CID 134530858) is 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine.
What is the SMILES notation for 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine?
The canonical SMILES for 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine is C/C=C\C(OC1CN(C)C1)=C(\F)C(C)C.
What is the InChIKey of 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine?
The InChIKey is LLVPNDOTYFTOMO-KSIKAEMPSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-6-11(12(13)9(2)3)15-10-7-14(4)8-10/h5-6,9-10H,7-8H2,1-4H3/b6-5-,12-11-.
What are the key properties of 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine?
3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine has a molecular weight of 213.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine is sourced from PubChem (CID 134530858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).