2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate

C17H23F2N3O — CID 145238648

IUPAC2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H23F2N3O/c1-20-21-17(23-13-16(18)19)15-8-6-14(7-9-15)5-4-12-22-10-2-3-11-22/h6-9,16H,1-5,10-13H2/b21-17-
InChIKeyFSQVTHAWWQSVKL-FXBPSFAMSA-N
MW323.39 g/mol
LogP3.36
Rot. Bonds8

About 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate

2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate (PubChem CID 145238648) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate
PubChem CID145238648
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H23F2N3O/c1-20-21-17(23-13-16(18)19)15-8-6-14(7-9-15)5-4-12-22-10-2-3-11-22/h6-9,16H,1-5,10-13H2/b21-17-
InChIKeyFSQVTHAWWQSVKL-FXBPSFAMSA-N
XLogP3.36
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.36
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

2,2-difluoroethyl (1Z)-4-ethyl-N-methylidenebenzenecarbohydrazonate
CID 145238383
1-[2-[Phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl]pyrrolidine
CID 200336
(E)-2-benzyl-3,3,3-trifluoro-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10571562
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
CID 10833916
2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate
CID 145238385
2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate
CID 145238839
2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate
CID 145239296
2,2-difluoroethyl (1Z)-N-methylidene-4-(4-pyrrolidin-1-ylbutyl)benzenecarbohydrazonate
CID 145239373
2-[4-[(1-Pentylpiperidin-4-yl)methyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 174356612

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate (CID 145238648) is 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate?
The InChIKey is FSQVTHAWWQSVKL-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-20-21-17(23-13-16(18)19)15-8-6-14(7-9-15)5-4-12-22-10-2-3-11-22/h6-9,16H,1-5,10-13H2/b21-17-.
What are the key properties of 2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate has a molecular weight of 323.39 g/mol, XLogP of 3.36, 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)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate is sourced from PubChem (CID 145238648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).