ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate

C10H9ClFNO4 — CID 132529914

IUPACethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO4/c1-2-17-10(14)8(12)6-4-3-5-7(11)9(6)13(15)16/h3-5,8H,2H2,1H3
InChIKeyCMAUQTGIBXFQGS-UHFFFAOYSA-N
MW261.64 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate

ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate (PubChem CID 132529914) has the molecular formula C10H9ClFNO4 and a molecular weight of 261.64 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
PubChem CID132529914
Molecular FormulaC10H9ClFNO4
Molecular Weight261.64 g/mol
Exact Mass261.02
IUPAC Nameethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO4/c1-2-17-10(14)8(12)6-4-3-5-7(11)9(6)13(15)16/h3-5,8H,2H2,1H3
InChIKeyCMAUQTGIBXFQGS-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.64
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 134840259
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
ethyl 2-[3-chloro-2-(difluoromethyl)phenyl]-2-hydroxyacetate
CID 117416044
ethyl 2-fluoro-2-(3-hydroxy-2-methoxyphenyl)acetate
CID 105485266
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate (CID 132529914) is ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate is CCOC(=O)C(F)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate?
The InChIKey is CMAUQTGIBXFQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4/c1-2-17-10(14)8(12)6-4-3-5-7(11)9(6)13(15)16/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate?
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate has a molecular weight of 261.64 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate is sourced from PubChem (CID 132529914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).