ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate

C8H12F2N2O2 — CID 172953135

IUPACethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate
SMILESC/C=C(C(=O)OCC)\C(=N/N)C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-5(8(13)14-4-2)6(12-11)7(9)10/h3,7H,4,11H2,1-2H3/b5-3+,12-6+
InChIKeyKYUVEKSVQAOJIP-IBAXKFRNSA-N
MW206.19 g/mol
LogP1.08
Rot. Bonds4

About ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate

ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate (PubChem CID 172953135) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate
PubChem CID172953135
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Nameethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate
SMILESC/C=C(C(=O)OCC)\C(=N/N)C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-5(8(13)14-4-2)6(12-11)7(9)10/h3,7H,4,11H2,1-2H3/b5-3+,12-6+
InChIKeyKYUVEKSVQAOJIP-IBAXKFRNSA-N
XLogP1.08
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate with MolForge

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Related Compounds

1,5-Diethyl (2E)-4-diazo-3-(trifluoromethyl)-2-pentenedioate
CID 135432205
1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
CID 137315920
(E)-4-Diazo-3-difluoromethyl-pent-2-enedioic acid 5-ethyl ester 1-methyl ester
CID 86699715
methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
CID 137376959
5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
CID 138551365
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 154551266
ethyl (2E,4E)-5,5-difluoro-4-hydrazinylidene-2,6-dimethylhepta-2,6-dienoate
CID 155281097
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-(difluoromethyl)pent-2-enedioate
CID 173385265
Diethyl 4-diazo-3-trifluoromethylpent-2-enedi-oate
CID 85300164
5-O-ethyl 1-O-methyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
CID 101114807

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate (CID 172953135) is ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate is C/C=C(C(=O)OCC)\C(=N/N)C(F)F.
What is the InChIKey of ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate?
The InChIKey is KYUVEKSVQAOJIP-IBAXKFRNSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-3-5(8(13)14-4-2)6(12-11)7(9)10/h3,7H,4,11H2,1-2H3/b5-3+,12-6+.
What are the key properties of ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate?
ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate has a molecular weight of 206.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate is sourced from PubChem (CID 172953135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).