2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene

C14H18FN — CID 177350587

IUPAC2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC=C/C(F)=C(\C=C)C1=CC2CC1N(CC)C2
InChIInChI=1S/C14H18FN/c1-4-11(13(15)5-2)12-7-10-8-14(12)16(6-3)9-10/h4-5,7,10,14H,1-2,6,8-9H2,3H3/b13-11-
InChIKeyPXDHGCAGHQIFAF-QBFSEMIESA-N
MW219.30 g/mol
LogP3.23
Rot. Bonds4

About 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene

2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 177350587) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID177350587
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESC=C/C(F)=C(\C=C)C1=CC2CC1N(CC)C2
InChIInChI=1S/C14H18FN/c1-4-11(13(15)5-2)12-7-10-8-14(12)16(6-3)9-10/h4-5,7,10,14H,1-2,6,8-9H2,3H3/b13-11-
InChIKeyPXDHGCAGHQIFAF-QBFSEMIESA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.23
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 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene (CID 177350587) is 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene is C=C/C(F)=C(\C=C)C1=CC2CC1N(CC)C2.
What is the InChIKey of 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is PXDHGCAGHQIFAF-QBFSEMIESA-N. The full InChI is InChI=1S/C14H18FN/c1-4-11(13(15)5-2)12-7-10-8-14(12)16(6-3)9-10/h4-5,7,10,14H,1-2,6,8-9H2,3H3/b13-11-.
What are the key properties of 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene?
2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 219.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 177350587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).