[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate

C10H4F6N2O2 — CID 102482514

IUPAC[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F6N2O2/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8(19)4-18-17/h1-4H
InChIKeyIZUJMEDEMZBXAT-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.93
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate

[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate (PubChem CID 102482514) has the molecular formula C10H4F6N2O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate
PubChem CID102482514
Molecular FormulaC10H4F6N2O2
Molecular Weight298.14 g/mol
Exact Mass298.02
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F6N2O2/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8(19)4-18-17/h1-4H
InChIKeyIZUJMEDEMZBXAT-UHFFFAOYSA-N
XLogP2.93
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.93
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
O-[3,5-bis(trifluoromethyl)phenyl]hydroxylamine
CID 88700648
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
[3,5-bis(trifluoromethyl)phenyl] N-(2,6-dichlorobenzoyl)carbamate
CID 2798658
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
CID 103090905
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate (CID 102482514) is [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate is [N-]=[N+]=CC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate?
The InChIKey is IZUJMEDEMZBXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N2O2/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)20-8(19)4-18-17/h1-4H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate?
[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate has a molecular weight of 298.14 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate is sourced from PubChem (CID 102482514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).