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

C19H27F2N3O2 — CID 145239296

IUPAC2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC(CO)C2)cc1
InChIInChI=1S/C19H27F2N3O2/c1-22-23-19(26-14-18(20)21)17-8-6-15(7-9-17)4-2-10-24-11-3-5-16(12-24)13-25/h6-9,16,18,25H,1-5,10-14H2/b23-19-
InChIKeyDBKSDUGBRVHDJD-NMWGTECJSA-N
MW367.44 g/mol
LogP2.97
Rot. Bonds9

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

2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate (PubChem CID 145239296) has the molecular formula C19H27F2N3O2 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate
PubChem CID145239296
Molecular FormulaC19H27F2N3O2
Molecular Weight367.44 g/mol
Exact Mass367.21
IUPAC Name2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC(CO)C2)cc1
InChIInChI=1S/C19H27F2N3O2/c1-22-23-19(26-14-18(20)21)17-8-6-15(7-9-17)4-2-10-24-11-3-5-16(12-24)13-25/h6-9,16,18,25H,1-5,10-14H2/b23-19-
InChIKeyDBKSDUGBRVHDJD-NMWGTECJSA-N
XLogP2.97
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2S,3R)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 164638105
4,4-Difluoro-5-(4-phenylmethoxypiperidin-1-yl)pentan-1-ol
CID 19600489
3-[2-[4-(Trifluoromethyl)phenyl]morpholin-4-yl]propan-1-ol
CID 75519693
3-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-ol
CID 97812043
3-[(2S)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-ol
CID 97812044
1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
CID 122149602
(3R)-1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
CID 125532773
(3S)-1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
CID 125532774
2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol
CID 126830559
[1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 126830560
1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]pyrrolidin-3-ol
CID 129009173
2,2-difluoroethyl (1Z)-N-methylidene-4-(3-pyrrolidin-1-ylpropyl)benzenecarbohydrazonate
CID 145238648

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate (CID 145239296) is 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CCCN2CCCC(CO)C2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate?
The InChIKey is DBKSDUGBRVHDJD-NMWGTECJSA-N. The full InChI is InChI=1S/C19H27F2N3O2/c1-22-23-19(26-14-18(20)21)17-8-6-15(7-9-17)4-2-10-24-11-3-5-16(12-24)13-25/h6-9,16,18,25H,1-5,10-14H2/b23-19-.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate has a molecular weight of 367.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-4-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145239296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).