ethyl 2-(3-fluorophenyl)-2-isocyanoacetate

C11H10FNO2 — CID 140839198

IUPACethyl 2-(3-fluorophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8/h4-7,10H,3H2,1H3
InChIKeyXLLXYZAOBOZTBU-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-(3-fluorophenyl)-2-isocyanoacetate

ethyl 2-(3-fluorophenyl)-2-isocyanoacetate (PubChem CID 140839198) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenyl)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenyl)-2-isocyanoacetate
PubChem CID140839198
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Nameethyl 2-(3-fluorophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8/h4-7,10H,3H2,1H3
InChIKeyXLLXYZAOBOZTBU-UHFFFAOYSA-N
XLogP2.35
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate
CID 157271805
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 2-(benzylamino)-2-(3-fluorophenyl)acetate
CID 60991187
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
2-(ethylamino)-2-(3-fluorophenyl)acetamide
CID 60786563
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
CID 55019544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenyl)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(3-fluorophenyl)-2-isocyanoacetate (CID 140839198) is ethyl 2-(3-fluorophenyl)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(3-fluorophenyl)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(3-fluorophenyl)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(3-fluorophenyl)-2-isocyanoacetate?
The InChIKey is XLLXYZAOBOZTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8/h4-7,10H,3H2,1H3.
What are the key properties of ethyl 2-(3-fluorophenyl)-2-isocyanoacetate?
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate has a molecular weight of 207.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenyl)-2-isocyanoacetate is sourced from PubChem (CID 140839198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).