3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene

C8H7F6N — CID 12828111

IUPAC3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESFC(F)(F)C1(C(F)(F)F)NC2C=CC1C2
InChIInChI=1S/C8H7F6N/c9-7(10,11)6(8(12,13)14)4-1-2-5(3-4)15-6/h1-2,4-5,15H,3H2
InChIKeyLCWNKJJAGHWWET-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.40
Rot. Bonds

About 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene

3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 12828111) has the molecular formula C8H7F6N and a molecular weight of 231.14 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID12828111
Molecular FormulaC8H7F6N
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESFC(F)(F)C1(C(F)(F)F)NC2C=CC1C2
InChIInChI=1S/C8H7F6N/c9-7(10,11)6(8(12,13)14)4-1-2-5(3-4)15-6/h1-2,4-5,15H,3H2
InChIKeyLCWNKJJAGHWWET-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 168266430
3-(Fluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 126762669
1-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 149995999
N-cyclopenta-2,4-dien-1-yl-4-(trifluoromethyl)-3a,4-dihydro-1H-inden-1-amine
CID 163825656
3-(Difluoromethyl)-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 177751513
1-Ethyl-2-azabicyclo[2.2.1]hept-5-ene
CID 160183730
3,3-Dimethyl-2-azabicyclo[2.2.1]hept-5-ene
CID 160711716
(1R,4S)-7-ethyl-2-azabicyclo[2.2.1]hept-5-ene
CID 172506077
7-Ethyl-2-azabicyclo[2.2.1]hept-5-ene
CID 172506153

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene (CID 12828111) is 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene is FC(F)(F)C1(C(F)(F)F)NC2C=CC1C2.
What is the InChIKey of 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is LCWNKJJAGHWWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N/c9-7(10,11)6(8(12,13)14)4-1-2-5(3-4)15-6/h1-2,4-5,15H,3H2.
What are the key properties of 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 231.14 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 12828111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).