1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate

C17H14FNO2 — CID 139788900

IUPAC1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1cccc(C#N)c1F)c1ccccc1
InChIInChI=1S/C17H14FNO2/c1-12(13-6-3-2-4-7-13)21-16(20)10-14-8-5-9-15(11-19)17(14)18/h2-9,12H,10H2,1H3
InChIKeyUROQRCZBMYKFTF-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.54
Rot. Bonds4

About 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate

1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate (PubChem CID 139788900) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate.

Molecular Properties

Compound Name1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
PubChem CID139788900
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1cccc(C#N)c1F)c1ccccc1
InChIInChI=1S/C17H14FNO2/c1-12(13-6-3-2-4-7-13)21-16(20)10-14-8-5-9-15(11-19)17(14)18/h2-9,12H,10H2,1H3
InChIKeyUROQRCZBMYKFTF-UHFFFAOYSA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate?
The IUPAC name of 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate (CID 139788900) is 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate.
What is the SMILES notation for 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate?
The canonical SMILES for 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate is CC(OC(=O)Cc1cccc(C#N)c1F)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate?
The InChIKey is UROQRCZBMYKFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-12(13-6-3-2-4-7-13)21-16(20)10-14-8-5-9-15(11-19)17(14)18/h2-9,12H,10H2,1H3.
What are the key properties of 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate?
1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate has a molecular weight of 283.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate is sourced from PubChem (CID 139788900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).