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

C13H12F2N2 — CID 9058446

IUPACN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline
SMILESFc1ccc(N/N=C2/C[C@H]3C=CC[C@@H]23)c(F)c1
InChIInChI=1S/C13H12F2N2/c14-9-4-5-12(11(15)7-9)16-17-13-6-8-2-1-3-10(8)13/h1-2,4-5,7-8,10,16H,3,6H2/b17-13-/t8-,10-/m1/s1
InChIKeyYMTFKWGBSAHLGO-MKZWALLGSA-N
MW234.25 g/mol
LogP3.33
Rot. Bonds2

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

N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline (PubChem CID 9058446) has the molecular formula C13H12F2N2 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline
PubChem CID9058446
Molecular FormulaC13H12F2N2
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline
SMILESFc1ccc(N/N=C2/C[C@H]3C=CC[C@@H]23)c(F)c1
InChIInChI=1S/C13H12F2N2/c14-9-4-5-12(11(15)7-9)16-17-13-6-8-2-1-3-10(8)13/h1-2,4-5,7-8,10,16H,3,6H2/b17-13-/t8-,10-/m1/s1
InChIKeyYMTFKWGBSAHLGO-MKZWALLGSA-N
XLogP3.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline?
The IUPAC name of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline (CID 9058446) is N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline.
What is the SMILES notation for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline?
The canonical SMILES for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline is Fc1ccc(N/N=C2/C[C@H]3C=CC[C@@H]23)c(F)c1.
What is the InChIKey of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline?
The InChIKey is YMTFKWGBSAHLGO-MKZWALLGSA-N. The full InChI is InChI=1S/C13H12F2N2/c14-9-4-5-12(11(15)7-9)16-17-13-6-8-2-1-3-10(8)13/h1-2,4-5,7-8,10,16H,3,6H2/b17-13-/t8-,10-/m1/s1.
What are the key properties of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline?
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline has a molecular weight of 234.25 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,4-difluoroaniline is sourced from PubChem (CID 9058446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).