ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane

C28H52FN3O2 — CID 143372731

IUPACethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane
SMILESC/C1=C/C/C=C(/F)C=CC1.C=N/C=N\C(O)=C1/CC=CC=N1.CC.CC.CC.CCC.COC
InChIInChI=1S/C9H11F.C8H9N3O.C3H8.C2H6O.3C2H6/c1-8-4-2-6-9(10)7-3-5-8;1-9-6-11-8(12)7-4-2-3-5-10-7;2*1-3-2;3*1-2/h2,5-7H,3-4H2,1H3;2-3,5-6,12H,1,4H2;3H2,1-2H3;1-2H3;3*1-2H3/b6-2?,8-5-,9-7+;8-7-,11-6-;;;;;
InChIKeyUYPNBGVTMKMYGS-WEFWXRKCSA-N
MW481.74 g/mol
LogP9.37
Rot. Bonds2

About ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane

ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane (PubChem CID 143372731) has the molecular formula C28H52FN3O2 and a molecular weight of 481.74 g/mol. Its IUPAC name is ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane.

Molecular Properties

Compound Nameethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane
PubChem CID143372731
Molecular FormulaC28H52FN3O2
Molecular Weight481.74 g/mol
Exact Mass481.40
IUPAC Nameethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane
SMILESC/C1=C/C/C=C(/F)C=CC1.C=N/C=N\C(O)=C1/CC=CC=N1.CC.CC.CC.CCC.COC
InChIInChI=1S/C9H11F.C8H9N3O.C3H8.C2H6O.3C2H6/c1-8-4-2-6-9(10)7-3-5-8;1-9-6-11-8(12)7-4-2-3-5-10-7;2*1-3-2;3*1-2/h2,5-7H,3-4H2,1H3;2-3,5-6,12H,1,4H2;3H2,1-2H3;1-2H3;3*1-2H3/b6-2?,8-5-,9-7+;8-7-,11-6-;;;;;
InChIKeyUYPNBGVTMKMYGS-WEFWXRKCSA-N
XLogP9.37
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane?
The IUPAC name of ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane (CID 143372731) is ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane.
What is the SMILES notation for ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane?
The canonical SMILES for ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane is C/C1=C/C/C=C(/F)C=CC1.C=N/C=N\C(O)=C1/CC=CC=N1.CC.CC.CC.CCC.COC.
What is the InChIKey of ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane?
The InChIKey is UYPNBGVTMKMYGS-WEFWXRKCSA-N. The full InChI is InChI=1S/C9H11F.C8H9N3O.C3H8.C2H6O.3C2H6/c1-8-4-2-6-9(10)7-3-5-8;1-9-6-11-8(12)7-4-2-3-5-10-7;2*1-3-2;3*1-2/h2,5-7H,3-4H2,1H3;2-3,5-6,12H,1,4H2;3H2,1-2H3;1-2H3;3*1-2H3/b6-2?,8-5-,9-7+;8-7-,11-6-;;;;;.
What are the key properties of ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane?
ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane has a molecular weight of 481.74 g/mol, XLogP of 9.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,6Z)-2-fluoro-6-methylcycloocta-1,3,6-triene;N'-[(Z)-hydroxy(3H-pyridin-2-ylidene)methyl]-N-methylidenemethanimidamide;methoxymethane;propane is sourced from PubChem (CID 143372731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).