methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate

C12H10FNO2 — CID 177406232

IUPACmethyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate
SMILESCOC(=O)C/C=C(\C#N)c1ccccc1F
InChIInChI=1S/C12H10FNO2/c1-16-12(15)7-6-9(8-14)10-4-2-3-5-11(10)13/h2-6H,7H2,1H3/b9-6+
InChIKeyNVKZRBPSVGPCNB-RMKNXTFCSA-N
MW219.22 g/mol
LogP2.30
Rot. Bonds3

About methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate

methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate (PubChem CID 177406232) has the molecular formula C12H10FNO2 and a molecular weight of 219.22 g/mol. Its IUPAC name is methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate
PubChem CID177406232
Molecular FormulaC12H10FNO2
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Namemethyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate
SMILESCOC(=O)C/C=C(\C#N)c1ccccc1F
InChIInChI=1S/C12H10FNO2/c1-16-12(15)7-6-9(8-14)10-4-2-3-5-11(10)13/h2-6H,7H2,1H3/b9-6+
InChIKeyNVKZRBPSVGPCNB-RMKNXTFCSA-N
XLogP2.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(dimethylamino)-2-(2-fluorophenyl)prop-2-enenitrile
CID 71683830
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
methyl 2-[(2-fluorobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953294
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
methyl (E)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39114036
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
S-(cyanomethyl) 2-fluorobenzenecarbothioate
CID 146534654
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate?
The IUPAC name of methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate (CID 177406232) is methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate is COC(=O)C/C=C(\C#N)c1ccccc1F.
What is the InChIKey of methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate?
The InChIKey is NVKZRBPSVGPCNB-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-16-12(15)7-6-9(8-14)10-4-2-3-5-11(10)13/h2-6H,7H2,1H3/b9-6+.
What are the key properties of methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate?
methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate has a molecular weight of 219.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate is sourced from PubChem (CID 177406232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).