3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate

C24H27F3N4O2 — CID 126544258

IUPAC3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate
SMILESC=C(CF)O/C(=N\N)c1ccc(CN(C(=O)C2CN(CCC)C2)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C24H27F3N4O2/c1-3-9-30-13-19(14-30)24(32)31(21-6-4-5-20(26)11-21)15-18-8-7-17(10-22(18)27)23(29-28)33-16(2)12-25/h4-8,10-11,19H,2-3,9,12-15,28H2,1H3/b29-23-
InChIKeyVBLZYJFJYJDTGR-FAJYDZGRSA-N
MW460.50 g/mol
LogP3.96
Rot. Bonds9

About 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate

3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate (PubChem CID 126544258) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate.

Molecular Properties

Compound Name3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate
PubChem CID126544258
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate
SMILESC=C(CF)O/C(=N\N)c1ccc(CN(C(=O)C2CN(CCC)C2)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C24H27F3N4O2/c1-3-9-30-13-19(14-30)24(32)31(21-6-4-5-20(26)11-21)15-18-8-7-17(10-22(18)27)23(29-28)33-16(2)12-25/h4-8,10-11,19H,2-3,9,12-15,28H2,1H3/b29-23-
InChIKeyVBLZYJFJYJDTGR-FAJYDZGRSA-N
XLogP3.96
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate?
The IUPAC name of 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate (CID 126544258) is 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate.
What is the SMILES notation for 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate?
The canonical SMILES for 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate is C=C(CF)O/C(=N\N)c1ccc(CN(C(=O)C2CN(CCC)C2)c2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate?
The InChIKey is VBLZYJFJYJDTGR-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-3-9-30-13-19(14-30)24(32)31(21-6-4-5-20(26)11-21)15-18-8-7-17(10-22(18)27)23(29-28)33-16(2)12-25/h4-8,10-11,19H,2-3,9,12-15,28H2,1H3/b29-23-.
What are the key properties of 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate?
3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate has a molecular weight of 460.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-1-en-2-yl (1Z)-3-fluoro-4-[(3-fluoro-N-(1-propylazetidine-3-carbonyl)anilino)methyl]benzenecarbohydrazonate is sourced from PubChem (CID 126544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).