methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate

C13H10FNO2 — CID 170469862

IUPACmethyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(CC#N)cc1F
InChIInChI=1S/C13H10FNO2/c1-17-13(16)4-2-3-11-6-5-10(7-8-15)9-12(11)14/h5-6,9H,4,7H2,1H3
InChIKeyAGNKHYQPDBGSDF-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.81
Rot. Bonds2

About methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate

methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate (PubChem CID 170469862) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
PubChem CID170469862
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Namemethyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(CC#N)cc1F
InChIInChI=1S/C13H10FNO2/c1-17-13(16)4-2-3-11-6-5-10(7-8-15)9-12(11)14/h5-6,9H,4,7H2,1H3
InChIKeyAGNKHYQPDBGSDF-UHFFFAOYSA-N
XLogP1.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate 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 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
methyl 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate?
The IUPAC name of methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate (CID 170469862) is methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate is COC(=O)CC#Cc1ccc(CC#N)cc1F.
What is the InChIKey of methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate?
The InChIKey is AGNKHYQPDBGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-17-13(16)4-2-3-11-6-5-10(7-8-15)9-12(11)14/h5-6,9H,4,7H2,1H3.
What are the key properties of methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate?
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate has a molecular weight of 231.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate is sourced from PubChem (CID 170469862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).