(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine

C22H25FN2O2 — CID 89042287

IUPAC(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine
SMILESC=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(CF)c1
InChIInChI=1S/C22H25FN2O2/c1-5-16(2)22(25-26-4)21-12-7-6-10-20(21)15-24-27-17(3)19-11-8-9-18(13-19)14-23/h6-13,15,17H,2,5,14H2,1,3-4H3/b24-15+,25-22-
InChIKeyHXVPOYHNYRLPOM-JZIGQTSASA-N
MW368.45 g/mol
LogP5.58
Rot. Bonds9

About (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine

(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine (PubChem CID 89042287) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine.

Molecular Properties

Compound Name(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine
PubChem CID89042287
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine
SMILESC=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(CF)c1
InChIInChI=1S/C22H25FN2O2/c1-5-16(2)22(25-26-4)21-12-7-6-10-20(21)15-24-27-17(3)19-11-8-9-18(13-19)14-23/h6-13,15,17H,2,5,14H2,1,3-4H3/b24-15+,25-22-
InChIKeyHXVPOYHNYRLPOM-JZIGQTSASA-N
XLogP5.58
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine?
The IUPAC name of (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine (CID 89042287) is (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine.
What is the SMILES notation for (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine?
The canonical SMILES for (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine is C=C(CC)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(CF)c1.
What is the InChIKey of (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine?
The InChIKey is HXVPOYHNYRLPOM-JZIGQTSASA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-5-16(2)22(25-26-4)21-12-7-6-10-20(21)15-24-27-17(3)19-11-8-9-18(13-19)14-23/h6-13,15,17H,2,5,14H2,1,3-4H3/b24-15+,25-22-.
What are the key properties of (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine?
(E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine has a molecular weight of 368.45 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(E)-1-[3-(fluoromethyl)phenyl]ethoxyiminomethyl]phenyl]-N-methoxy-2-methylidenebutan-1-imine is sourced from PubChem (CID 89042287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).