ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate

C14H14F2N2O2 — CID 85265174

IUPACethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate
SMILESC=CC(c1ccccc1)C(F)(F)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H14F2N2O2/c1-3-11(10-8-6-5-7-9-10)14(15,16)12(18-17)13(19)20-4-2/h3,5-9,11H,1,4H2,2H3
InChIKeyBWDDXTFCUCDLIK-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.83
Rot. Bonds6

About ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate

ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate (PubChem CID 85265174) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate
PubChem CID85265174
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate
SMILESC=CC(c1ccccc1)C(F)(F)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H14F2N2O2/c1-3-11(10-8-6-5-7-9-10)14(15,16)12(18-17)13(19)20-4-2/h3,5-9,11H,1,4H2,2H3
InChIKeyBWDDXTFCUCDLIK-UHFFFAOYSA-N
XLogP2.83
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
Ethyl 2-benzyl-3,3,3-trifluoropropanoate
CID 11032151
Ethyl 2,2-difluoro-3-phenylcyclopropane-1-carboxylate
CID 71261599
Methyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
CID 72824273
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
4-(Trifluoromethyl)phenyldiazoacetic acid methyl ester
CID 73115612
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate?
The IUPAC name of ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate (CID 85265174) is ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate.
What is the SMILES notation for ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate?
The canonical SMILES for ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate is C=CC(c1ccccc1)C(F)(F)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate?
The InChIKey is BWDDXTFCUCDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-11(10-8-6-5-7-9-10)14(15,16)12(18-17)13(19)20-4-2/h3,5-9,11H,1,4H2,2H3.
What are the key properties of ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate?
ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate has a molecular weight of 280.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate is sourced from PubChem (CID 85265174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).