methyl 2-cyano-2-(4-fluorophenyl)acetate

C10H8FNO2 — CID 79001619

IUPACmethyl 2-cyano-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyTUGMVBBQHSOFBL-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-cyano-2-(4-fluorophenyl)acetate

methyl 2-cyano-2-(4-fluorophenyl)acetate (PubChem CID 79001619) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 2-cyano-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(4-fluorophenyl)acetate
PubChem CID79001619
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 2-cyano-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyTUGMVBBQHSOFBL-UHFFFAOYSA-N
XLogP1.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-cyano-2-(4-fluorophenyl)acetate (CID 79001619) is methyl 2-cyano-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(4-fluorophenyl)acetate is COC(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of methyl 2-cyano-2-(4-fluorophenyl)acetate?
The InChIKey is TUGMVBBQHSOFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3.
What are the key properties of methyl 2-cyano-2-(4-fluorophenyl)acetate?
methyl 2-cyano-2-(4-fluorophenyl)acetate has a molecular weight of 193.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 79001619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).