(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene

C13H18FN — CID 89299112

IUPAC(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
SMILESC=C1/C=C\C(F)=C/C/C(C)=C\CCN1C
InChIInChI=1S/C13H18FN/c1-11-5-4-10-15(3)12(2)7-9-13(14)8-6-11/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-5-,13-8+
InChIKeyBQXRCGUFHUMSOD-DFWUFGAXSA-N
MW207.29 g/mol
LogP3.58
Rot. Bonds

About (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene

(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene (PubChem CID 89299112) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene.

Molecular Properties

Compound Name(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
PubChem CID89299112
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
SMILESC=C1/C=C\C(F)=C/C/C(C)=C\CCN1C
InChIInChI=1S/C13H18FN/c1-11-5-4-10-15(3)12(2)7-9-13(14)8-6-11/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-5-,13-8+
InChIKeyBQXRCGUFHUMSOD-DFWUFGAXSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene?
The IUPAC name of (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene (CID 89299112) is (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene.
What is the SMILES notation for (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene?
The canonical SMILES for (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene is C=C1/C=C\C(F)=C/C/C(C)=C\CCN1C.
What is the InChIKey of (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene?
The InChIKey is BQXRCGUFHUMSOD-DFWUFGAXSA-N. The full InChI is InChI=1S/C13H18FN/c1-11-5-4-10-15(3)12(2)7-9-13(14)8-6-11/h5,7-9H,2,4,6,10H2,1,3H3/b9-7-,11-5-,13-8+.
What are the key properties of (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene?
(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene has a molecular weight of 207.29 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene is sourced from PubChem (CID 89299112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).