3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen

C13H22FNO2 — CID 176701265

IUPAC3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen
SMILESC=C(F)/C=C(/OCC1COCCN1)C(=C)CC.[H][H]
InChIInChI=1S/C13H20FNO2.H2/c1-4-10(2)13(7-11(3)14)17-9-12-8-16-6-5-15-12;/h7,12,15H,2-6,8-9H2,1H3;1H/b13-7+;
InChIKeyGFSSNRFLUGQKOD-FTPOTTDRSA-N
MW243.32 g/mol
LogP2.57
Rot. Bonds6

About 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen

3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen (PubChem CID 176701265) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen.

Molecular Properties

Compound Name3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen
PubChem CID176701265
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen
SMILESC=C(F)/C=C(/OCC1COCCN1)C(=C)CC.[H][H]
InChIInChI=1S/C13H20FNO2.H2/c1-4-10(2)13(7-11(3)14)17-9-12-8-16-6-5-15-12;/h7,12,15H,2-6,8-9H2,1H3;1H/b13-7+;
InChIKeyGFSSNRFLUGQKOD-FTPOTTDRSA-N
XLogP2.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine
CID 176700608
1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine
CID 176701022
(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
CID 147067410
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine
CID 176701266
(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine
CID 178095201
(Z)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 102648238

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen?
The IUPAC name of 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen (CID 176701265) is 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen.
What is the SMILES notation for 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen?
The canonical SMILES for 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen is C=C(F)/C=C(/OCC1COCCN1)C(=C)CC.[H][H].
What is the InChIKey of 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen?
The InChIKey is GFSSNRFLUGQKOD-FTPOTTDRSA-N. The full InChI is InChI=1S/C13H20FNO2.H2/c1-4-10(2)13(7-11(3)14)17-9-12-8-16-6-5-15-12;/h7,12,15H,2-6,8-9H2,1H3;1H/b13-7+;.
What are the key properties of 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen?
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen has a molecular weight of 243.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen is sourced from PubChem (CID 176701265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).