methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate

C16H11F3N2O2 — CID 139254066

IUPACmethyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)14(21-20)13-5-3-2-4-12(13)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3
InChIKeyZYPLTRXZJQTZRK-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.56
Rot. Bonds3

About methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate

methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 139254066) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID139254066
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Namemethyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)14(21-20)13-5-3-2-4-12(13)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3
InChIKeyZYPLTRXZJQTZRK-UHFFFAOYSA-N
XLogP3.56
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.56
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate
CID 10691467
methyl (2Z)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate
CID 10762649
methyl (2E)-2-methoxyimino-2-[2-[(E)-4-[2-(trifluoromethyl)phenyl]but-1-en-3-ynyl]phenyl]acetate
CID 44368805
methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]acetate
CID 44368959
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 139254066) is methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate is COC(=O)C(=[N+]=[N-])c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is ZYPLTRXZJQTZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-23-15(22)14(21-20)13-5-3-2-4-12(13)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3.
What are the key properties of methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 320.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 139254066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).