(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine

C17H20FNO — CID 162787700

IUPAC(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
SMILESCC1=C/C(=N/OCc2cccc(F)c2)C2C(C1)C2(C)C
InChIInChI=1S/C17H20FNO/c1-11-7-14-16(17(14,2)3)15(8-11)19-20-10-12-5-4-6-13(18)9-12/h4-6,8-9,14,16H,7,10H2,1-3H3/b19-15-
InChIKeyFINAZUOXAUWGOK-CYVLTUHYSA-N
MW273.35 g/mol
LogP4.32
Rot. Bonds3

About (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine

(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine (PubChem CID 162787700) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine.

Molecular Properties

Compound Name(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
PubChem CID162787700
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
SMILESCC1=C/C(=N/OCc2cccc(F)c2)C2C(C1)C2(C)C
InChIInChI=1S/C17H20FNO/c1-11-7-14-16(17(14,2)3)15(8-11)19-20-10-12-5-4-6-13(18)9-12/h4-6,8-9,14,16H,7,10H2,1-3H3/b19-15-
InChIKeyFINAZUOXAUWGOK-CYVLTUHYSA-N
XLogP4.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The IUPAC name of (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine (CID 162787700) is (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine.
What is the SMILES notation for (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The canonical SMILES for (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine is CC1=C/C(=N/OCc2cccc(F)c2)C2C(C1)C2(C)C.
What is the InChIKey of (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The InChIKey is FINAZUOXAUWGOK-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-11-7-14-16(17(14,2)3)15(8-11)19-20-10-12-5-4-6-13(18)9-12/h4-6,8-9,14,16H,7,10H2,1-3H3/b19-15-.
What are the key properties of (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
(Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine has a molecular weight of 273.35 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine is sourced from PubChem (CID 162787700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).