7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene

C12H12FN — CID 130413070

IUPAC7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene
SMILESC=C/C=C(/F)C1=C2C1=CC(C)=NC2C
InChIInChI=1S/C12H12FN/c1-4-5-10(13)12-9-6-7(2)14-8(3)11(9)12/h4-6,8H,1H2,2-3H3/b10-5+
InChIKeyORIVDEIXZYOWQU-BJMVGYQFSA-N
MW189.23 g/mol
LogP3.13
Rot. Bonds2

About 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene

7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene (PubChem CID 130413070) has the molecular formula C12H12FN and a molecular weight of 189.23 g/mol. Its IUPAC name is 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene.

Molecular Properties

Compound Name7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene
PubChem CID130413070
Molecular FormulaC12H12FN
Molecular Weight189.23 g/mol
Exact Mass189.10
IUPAC Name7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene
SMILESC=C/C=C(/F)C1=C2C1=CC(C)=NC2C
InChIInChI=1S/C12H12FN/c1-4-5-10(13)12-9-6-7(2)14-8(3)11(9)12/h4-6,8H,1H2,2-3H3/b10-5+
InChIKeyORIVDEIXZYOWQU-BJMVGYQFSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene?
The IUPAC name of 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene (CID 130413070) is 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene.
What is the SMILES notation for 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene?
The canonical SMILES for 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene is C=C/C=C(/F)C1=C2C1=CC(C)=NC2C.
What is the InChIKey of 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene?
The InChIKey is ORIVDEIXZYOWQU-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H12FN/c1-4-5-10(13)12-9-6-7(2)14-8(3)11(9)12/h4-6,8H,1H2,2-3H3/b10-5+.
What are the key properties of 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene?
7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene has a molecular weight of 189.23 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene is sourced from PubChem (CID 130413070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).