1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane

C13H13F4N — CID 163579418

IUPAC1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(C(F)(F)F)C2CC2C(C23CNCC2C3)=C1
InChIInChI=1S/C13H13F4N/c14-10-2-9(12-3-6(12)4-18-5-12)7-1-8(7)11(10)13(15,16)17/h2,6-8,18H,1,3-5H2
InChIKeyGGGFNIFMZQGEIT-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.96
Rot. Bonds1

About 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane

1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 163579418) has the molecular formula C13H13F4N and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
PubChem CID163579418
Molecular FormulaC13H13F4N
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(C(F)(F)F)C2CC2C(C23CNCC2C3)=C1
InChIInChI=1S/C13H13F4N/c14-10-2-9(12-3-6(12)4-18-5-12)7-1-8(7)11(10)13(15,16)17/h2,6-8,18H,1,3-5H2
InChIKeyGGGFNIFMZQGEIT-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
CID 88999694
(5S)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 152859981
1-[4-(1,1-Difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 162552408
1-[2-Fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
CID 163596020
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 163987139
(1R)-1-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen
CID 143290489
(1R)-1-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)-3-azabicyclo[3.1.0]hexane
CID 143290490

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane (CID 163579418) is 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane is FC1=C(C(F)(F)F)C2CC2C(C23CNCC2C3)=C1.
What is the InChIKey of 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is GGGFNIFMZQGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N/c14-10-2-9(12-3-6(12)4-18-5-12)7-1-8(7)11(10)13(15,16)17/h2,6-8,18H,1,3-5H2.
What are the key properties of 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 259.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 163579418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).