2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate

C12H12F4N2O — CID 145238385

IUPAC2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)(F)F)c1ccc(CC)c(F)c1
InChIInChI=1S/C12H12F4N2O/c1-3-8-4-5-9(6-10(8)13)11(18-17-2)19-7-12(14,15)16/h4-6H,2-3,7H2,1H3/b18-11-
InChIKeyLOGKHMQKZRBYSO-WQRHYEAKSA-N
MW276.23 g/mol
LogP3.33
Rot. Bonds4

About 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate

2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate (PubChem CID 145238385) has the molecular formula C12H12F4N2O and a molecular weight of 276.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate
PubChem CID145238385
Molecular FormulaC12H12F4N2O
Molecular Weight276.23 g/mol
Exact Mass276.09
IUPAC Name2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)(F)F)c1ccc(CC)c(F)c1
InChIInChI=1S/C12H12F4N2O/c1-3-8-4-5-9(6-10(8)13)11(18-17-2)19-7-12(14,15)16/h4-6H,2-3,7H2,1H3/b18-11-
InChIKeyLOGKHMQKZRBYSO-WQRHYEAKSA-N
XLogP3.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-Propylphenyl)-4,5-dihydro-1,3-oxazole
CID 12793312
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 2725909
Benzenecarboximidic acid, 3-(trifluoromethyl)-, ethyl ester
CID 2730240
2-(4-Ethylphenyl)-4,5-dihydrooxazole
CID 66764190
2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4,5-dihydrooxazole
CID 132519402
Ethyl 4-fluorobenzimidate
CID 182693
Ethyl 3-fluorobenzimidate
CID 12282164
2-Fluoro-benzimidic acid ethyl ester
CID 12282166
Ethyl 4-(trifluoromethyl)benzene-1-carboximidate
CID 15149971
Ethyl 3-(trifluoromethyl)benzene-1-carboximidate hydrochloride
CID 2730239
2-(4-Trifluoromethylphenyl)-4,4-dimethyl-4,5-dihydro-oxazole
CID 10263798
Ethyl 3,5-difluorobenzimidate
CID 14827771

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate (CID 145238385) is 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)(F)F)c1ccc(CC)c(F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate?
The InChIKey is LOGKHMQKZRBYSO-WQRHYEAKSA-N. The full InChI is InChI=1S/C12H12F4N2O/c1-3-8-4-5-9(6-10(8)13)11(18-17-2)19-7-12(14,15)16/h4-6H,2-3,7H2,1H3/b18-11-.
What are the key properties of 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate?
2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate has a molecular weight of 276.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1Z)-4-ethyl-3-fluoro-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145238385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).