2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene

C16H22F3N — CID 177350873

IUPAC2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC/C=C(C1=CC2CC1CN2CC)\C(=C/CC)C(F)(F)F
InChIInChI=1S/C16H22F3N/c1-4-7-15(16(17,18)19)13(5-2)14-9-12-8-11(14)10-20(12)6-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b13-5-,15-7+
InChIKeyUMWACJSFGAXNFP-ONOIWUNMSA-N
MW285.35 g/mol
LogP4.48
Rot. Bonds4

About 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene

2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 177350873) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID177350873
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC/C=C(C1=CC2CC1CN2CC)\C(=C/CC)C(F)(F)F
InChIInChI=1S/C16H22F3N/c1-4-7-15(16(17,18)19)13(5-2)14-9-12-8-11(14)10-20(12)6-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b13-5-,15-7+
InChIKeyUMWACJSFGAXNFP-ONOIWUNMSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene (CID 177350873) is 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene is C/C=C(C1=CC2CC1CN2CC)\C(=C/CC)C(F)(F)F.
What is the InChIKey of 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is UMWACJSFGAXNFP-ONOIWUNMSA-N. The full InChI is InChI=1S/C16H22F3N/c1-4-7-15(16(17,18)19)13(5-2)14-9-12-8-11(14)10-20(12)6-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b13-5-,15-7+.
What are the key properties of 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 285.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 177350873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).