2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate

C21H23F2N3O — CID 145238839

IUPAC2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23F2N3O/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26/h2-3,6-11,20H,1,4-5,12-15H2/b25-21-
InChIKeyXBVVFOMXOBBBGY-DAFNUICNSA-N
MW371.43 g/mol
LogP4.28
Rot. Bonds8

About 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate

2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate (PubChem CID 145238839) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate
PubChem CID145238839
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23F2N3O/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26/h2-3,6-11,20H,1,4-5,12-15H2/b25-21-
InChIKeyXBVVFOMXOBBBGY-DAFNUICNSA-N
XLogP4.28
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[3-[[4-(Trifluoromethyl)phenyl]methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 11429590
1-[[4-[3-[[3-(Trifluoromethyl)phenyl]methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 11463820
1-[[4-[3-[(2,4-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 21934920
1-[[4-[3-[(3,4-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 21934955
1-[[4-[3-[(2,3,4-Trifluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 69565352
1-[[4-[3-[(3,5-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 69565986
2-(2,6-Difluorophenyl)-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 156223383
Triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
CID 164834730
2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate
CID 145238648
2,2-difluoroethyl (1Z)-N-methylidene-4-(4-pyrrolidin-1-ylbutyl)benzenecarbohydrazonate
CID 145239373
2-Benzyl-5-(2,5-dihydro-furan-3-yl)-2,3-dihydro-1H-isoindole
CID 57753444
2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine
CID 145238838

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate (CID 145238839) is 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate?
The InChIKey is XBVVFOMXOBBBGY-DAFNUICNSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26/h2-3,6-11,20H,1,4-5,12-15H2/b25-21-.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate has a molecular weight of 371.43 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145238839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).