ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate

C10H10ClFN2O2 — CID 54515851

IUPACethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(F)cc1
InChIInChI=1S/C10H10ClFN2O2/c1-2-16-10(15)9(11)14-13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3/b14-13+
InChIKeyYMIXVPXOIKEGAH-BUHFOSPRSA-N
MW244.65 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate

ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate (PubChem CID 54515851) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate
PubChem CID54515851
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Nameethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(F)cc1
InChIInChI=1S/C10H10ClFN2O2/c1-2-16-10(15)9(11)14-13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3/b14-13+
InChIKeyYMIXVPXOIKEGAH-BUHFOSPRSA-N
XLogP3.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 90698371
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ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
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ethyl 2-chloro-2-[2-(4-fluorophenyl)hydrazinyl]acetate
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ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate
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ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
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CID 79004770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate?
The IUPAC name of ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate (CID 54515851) is ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate.
What is the SMILES notation for ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate?
The canonical SMILES for ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate is CCOC(=O)C(Cl)/N=N/c1ccc(F)cc1.
What is the InChIKey of ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate?
The InChIKey is YMIXVPXOIKEGAH-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c1-2-16-10(15)9(11)14-13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3/b14-13+.
What are the key properties of ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate?
ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate has a molecular weight of 244.65 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate is sourced from PubChem (CID 54515851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).