1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane

C13H13F4N — CID 163596020

IUPAC1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(C23CNCC2C3)C=CC2C1C2C(F)(F)F
InChIInChI=1S/C13H13F4N/c14-11-8(12-3-6(12)4-18-5-12)2-1-7-9(11)10(7)13(15,16)17/h1-2,6-7,9-10,18H,3-5H2
InChIKeyGTMCUWUFWUWWMA-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.81
Rot. Bonds1

About 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane

1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 163596020) has the molecular formula C13H13F4N and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
PubChem CID163596020
Molecular FormulaC13H13F4N
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(C23CNCC2C3)C=CC2C1C2C(F)(F)F
InChIInChI=1S/C13H13F4N/c14-11-8(12-3-6(12)4-18-5-12)2-1-7-9(11)10(7)13(15,16)17/h1-2,6-7,9-10,18H,3-5H2
InChIKeyGTMCUWUFWUWWMA-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[2-fluoro-7-(trifluoromethyl)-3-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
(1S,5R)-1-[(3Z,5Z)-5-chloro-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
CID 135292670
(1S,5R)-1-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 137539808
1-(3-Chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 143400600
(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-[4-Fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
CID 163579418
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 163987139
1-Cyclohexa-1,5-dien-1-yl-3-azabicyclo[3.1.0]hexane;molecular hydrogen;propane
CID 143290502
1-(3-Methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 143414844
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
CID 143666688
1-Cyclohexa-1,5-dien-1-yl-3-azabicyclo[3.1.0]hexane
CID 143290503

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane (CID 163596020) is 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane is FC1=C(C23CNCC2C3)C=CC2C1C2C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is GTMCUWUFWUWWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N/c14-11-8(12-3-6(12)4-18-5-12)2-1-7-9(11)10(7)13(15,16)17/h1-2,6-7,9-10,18H,3-5H2.
What are the key properties of 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane?
1-[2-fluoro-7-(trifluoromethyl)-3-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 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 163596020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).