2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine

C15H11F3N2O — CID 63291212

IUPAC2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F3N2O/c16-10-2-1-9-8-20(14(19)13(9)7-10)11-3-5-12(6-4-11)21-15(17)18/h1-7,15,19H,8H2/b19-14+
InChIKeyAJLJBLRFTRSYSQ-XMHGGMMESA-N
MW292.26 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine

2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine (PubChem CID 63291212) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine
PubChem CID63291212
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F3N2O/c16-10-2-1-9-8-20(14(19)13(9)7-10)11-3-5-12(6-4-11)21-15(17)18/h1-7,15,19H,8H2/b19-14+
InChIKeyAJLJBLRFTRSYSQ-XMHGGMMESA-N
XLogP3.77
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine (CID 63291212) is 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine is [H]/N=C1\c2cc(F)ccc2CN1c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine?
The InChIKey is AJLJBLRFTRSYSQ-XMHGGMMESA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-10-2-1-9-8-20(14(19)13(9)7-10)11-3-5-12(6-4-11)21-15(17)18/h1-7,15,19H,8H2/b19-14+.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine?
2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine has a molecular weight of 292.26 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-6-fluoro-3H-isoindol-1-imine is sourced from PubChem (CID 63291212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).