methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate

C13H11FN2O2 — CID 102255347

IUPACmethyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N
InChIInChI=1S/C13H11FN2O2/c1-18-13(17)6-12(10(7-15)8-16)9-2-4-11(14)5-3-9/h2-5,10,12H,6H2,1H3/t12-/m1/s1
InChIKeyTWXGAVJYBAEZOZ-GFCCVEGCSA-N
MW246.24 g/mol
LogP2.14
Rot. Bonds4

About methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate

methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate (PubChem CID 102255347) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate
PubChem CID102255347
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Namemethyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N
InChIInChI=1S/C13H11FN2O2/c1-18-13(17)6-12(10(7-15)8-16)9-2-4-11(14)5-3-9/h2-5,10,12H,6H2,1H3/t12-/m1/s1
InChIKeyTWXGAVJYBAEZOZ-GFCCVEGCSA-N
XLogP2.14
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22845
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CID 95298
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3-(4-Fluorophenyl)butanoic acid
CID 291915
2-(4-Fluorophenyl)-4-methoxybutanenitrile (47)
CID 56840704
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Ethyl gamma-cyano-gamma-methylbenzenebutanoate
CID 99001
Methyl 2-methyl-3-phenylpropanoate
CID 11105919
alpha-Cyanobenzeneacetic acid
CID 26403
Ethyl 2-cyano-3,3-diphenylbutanoate
CID 52414
Ethyl alpha-cyano-alpha-ethylbenzeneacetate
CID 250114

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate?
The IUPAC name of methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate (CID 102255347) is methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate is COC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N.
What is the InChIKey of methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate?
The InChIKey is TWXGAVJYBAEZOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-18-13(17)6-12(10(7-15)8-16)9-2-4-11(14)5-3-9/h2-5,10,12H,6H2,1H3/t12-/m1/s1.
What are the key properties of methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate?
methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate has a molecular weight of 246.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4-dicyano-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 102255347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).