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

C17H19ClFNO — CID 162787740

IUPAC(Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
SMILESCC1=C/C(=N/OCc2ccc(F)cc2Cl)C2C(C1)C2(C)C
InChIInChI=1S/C17H19ClFNO/c1-10-6-13-16(17(13,2)3)15(7-10)20-21-9-11-4-5-12(19)8-14(11)18/h4-5,7-8,13,16H,6,9H2,1-3H3/b20-15-
InChIKeyPYSSGURYWAQBCK-HKWRFOASSA-N
MW307.80 g/mol
LogP4.97
Rot. Bonds3

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

(Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine (PubChem CID 162787740) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine.

Molecular Properties

Compound Name(Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
PubChem CID162787740
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name(Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine
SMILESCC1=C/C(=N/OCc2ccc(F)cc2Cl)C2C(C1)C2(C)C
InChIInChI=1S/C17H19ClFNO/c1-10-6-13-16(17(13,2)3)15(7-10)20-21-9-11-4-5-12(19)8-14(11)18/h4-5,7-8,13,16H,6,9H2,1-3H3/b20-15-
InChIKeyPYSSGURYWAQBCK-HKWRFOASSA-N
XLogP4.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.97
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'}

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The IUPAC name of (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine (CID 162787740) is (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine.
What is the SMILES notation for (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The canonical SMILES for (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine is CC1=C/C(=N/OCc2ccc(F)cc2Cl)C2C(C1)C2(C)C.
What is the InChIKey of (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
The InChIKey is PYSSGURYWAQBCK-HKWRFOASSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-10-6-13-16(17(13,2)3)15(7-10)20-21-9-11-4-5-12(19)8-14(11)18/h4-5,7-8,13,16H,6,9H2,1-3H3/b20-15-.
What are the key properties of (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine?
(Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine has a molecular weight of 307.80 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chloro-4-fluorophenyl)methoxy]-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-imine is sourced from PubChem (CID 162787740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).