2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine

C12H16F2N2O — CID 125482224

IUPAC2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine
SMILESCOCC(F)(F)CN1Cc2ccc(N)cc2C1
InChIInChI=1S/C12H16F2N2O/c1-17-8-12(13,14)7-16-5-9-2-3-11(15)4-10(9)6-16/h2-4H,5-8,15H2,1H3
InChIKeyYVFRGSHTWAXMLV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.87
Rot. Bonds4

About 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine

2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine (PubChem CID 125482224) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine
PubChem CID125482224
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine
SMILESCOCC(F)(F)CN1Cc2ccc(N)cc2C1
InChIInChI=1S/C12H16F2N2O/c1-17-8-12(13,14)7-16-5-9-2-3-11(15)4-10(9)6-16/h2-4H,5-8,15H2,1H3
InChIKeyYVFRGSHTWAXMLV-UHFFFAOYSA-N
XLogP1.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-2,2-dimethylbutyl)-1,3-dihydroisoindol-5-amine
CID 114125042
2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 58289803
2-[(1-methoxycyclobutyl)methyl]-1,3-dihydroisoindol-5-amine
CID 114120140
2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-5-amine
CID 43370115
2-[(1-fluorocyclopropyl)methyl]-1,3-dihydroisoindol-5-amine
CID 125482074
2-(2-methylpentyl)-1,3-dihydroisoindol-5-amine
CID 62265555
2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-5-amine
CID 43175797
2-[(1-methylcyclopentyl)methyl]-1,3-dihydroisoindol-5-amine
CID 55260832
2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 150135432
2-(2-methoxyethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine
CID 18382595
2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 43175747
2-[(5-methylpyrazin-2-yl)methyl]-1,3-dihydroisoindol-5-amine
CID 62847762

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine (CID 125482224) is 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine is COCC(F)(F)CN1Cc2ccc(N)cc2C1.
What is the InChIKey of 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine?
The InChIKey is YVFRGSHTWAXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-17-8-12(13,14)7-16-5-9-2-3-11(15)4-10(9)6-16/h2-4H,5-8,15H2,1H3.
What are the key properties of 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine?
2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine has a molecular weight of 242.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-methoxypropyl)-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 125482224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).