N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline

C13H9F5N2 — CID 9466525

IUPACN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(N/N=C2/C[C@H]3C=CC[C@H]23)c(F)c1F
InChIInChI=1S/C13H9F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6,20H,3-4H2/b19-7-/t5-,6+/m1/s1
InChIKeyJSXVWHCRHBACPQ-ZZBWHZSISA-N
MW288.22 g/mol
LogP3.75
Rot. Bonds2

About N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline (PubChem CID 9466525) has the molecular formula C13H9F5N2 and a molecular weight of 288.22 g/mol. Its IUPAC name is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline
PubChem CID9466525
Molecular FormulaC13H9F5N2
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(N/N=C2/C[C@H]3C=CC[C@H]23)c(F)c1F
InChIInChI=1S/C13H9F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6,20H,3-4H2/b19-7-/t5-,6+/m1/s1
InChIKeyJSXVWHCRHBACPQ-ZZBWHZSISA-N
XLogP3.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline (CID 9466525) is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline is Fc1c(F)c(F)c(N/N=C2/C[C@H]3C=CC[C@H]23)c(F)c1F.
What is the InChIKey of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is JSXVWHCRHBACPQ-ZZBWHZSISA-N. The full InChI is InChI=1S/C13H9F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6,20H,3-4H2/b19-7-/t5-,6+/m1/s1.
What are the key properties of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline?
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 288.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 9466525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).