methyl 3-(2-cyano-5-fluorophenyl)propanoate

C11H10FNO2 — CID 165345425

IUPACmethyl 3-(2-cyano-5-fluorophenyl)propanoate
SMILESCOC(=O)CCc1cc(F)ccc1C#N
InChIInChI=1S/C11H10FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2,4,6H,3,5H2,1H3
InChIKeyLTUNRMKWMPHAQR-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-(2-cyano-5-fluorophenyl)propanoate

methyl 3-(2-cyano-5-fluorophenyl)propanoate (PubChem CID 165345425) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-fluorophenyl)propanoate
PubChem CID165345425
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Namemethyl 3-(2-cyano-5-fluorophenyl)propanoate
SMILESCOC(=O)CCc1cc(F)ccc1C#N
InChIInChI=1S/C11H10FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2,4,6H,3,5H2,1H3
InChIKeyLTUNRMKWMPHAQR-UHFFFAOYSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-cyano-5-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate
CID 75426455
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate
CID 126586337
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-5-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(2-cyano-5-fluorophenyl)propanoate (CID 165345425) is methyl 3-(2-cyano-5-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(2-cyano-5-fluorophenyl)propanoate is COC(=O)CCc1cc(F)ccc1C#N.
What is the InChIKey of methyl 3-(2-cyano-5-fluorophenyl)propanoate?
The InChIKey is LTUNRMKWMPHAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(2-cyano-5-fluorophenyl)propanoate?
methyl 3-(2-cyano-5-fluorophenyl)propanoate has a molecular weight of 207.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-5-fluorophenyl)propanoate is sourced from PubChem (CID 165345425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).