6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine

C13H17FN2O — CID 63291313

IUPAC6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CC(C)COC
InChIInChI=1S/C13H17FN2O/c1-9(8-17-2)6-16-7-10-3-4-11(14)5-12(10)13(16)15/h3-5,9,15H,6-8H2,1-2H3/b15-13-
InChIKeyVTKMDBWYBOODBX-SQFISAMPSA-N
MW236.29 g/mol
LogP2.25
Rot. Bonds4

About 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine

6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine (PubChem CID 63291313) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
PubChem CID63291313
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CC(C)COC
InChIInChI=1S/C13H17FN2O/c1-9(8-17-2)6-16-7-10-3-4-11(14)5-12(10)13(16)15/h3-5,9,15H,6-8H2,1-2H3/b15-13-
InChIKeyVTKMDBWYBOODBX-SQFISAMPSA-N
XLogP2.25
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-(1-methoxy-3-methylbutan-2-yl)-3H-isoindol-1-imine
CID 65049214
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylpropan-1-amine
CID 106033698
6-fluoro-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-imine
CID 63536482
4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
CID 63291315
2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648
N-[2-(5-fluoro-3-imino-1H-isoindol-2-yl)ethyl]-N-methylcyclopropanamine
CID 63291269
2-(2-cyclopentylethyl)-6-fluoro-3H-isoindol-1-imine
CID 63536640
6-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-3H-isoindol-1-imine
CID 63291266
6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
CID 55203061
N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
CID 106337066
6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
CID 63291446

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine?
The IUPAC name of 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine (CID 63291313) is 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine.
What is the SMILES notation for 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine?
The canonical SMILES for 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine is [H]/N=C1/c2cc(F)ccc2CN1CC(C)COC.
What is the InChIKey of 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine?
The InChIKey is VTKMDBWYBOODBX-SQFISAMPSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9(8-17-2)6-16-7-10-3-4-11(14)5-12(10)13(16)15/h3-5,9,15H,6-8H2,1-2H3/b15-13-.
What are the key properties of 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine?
6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine has a molecular weight of 236.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine is sourced from PubChem (CID 63291313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).