3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile

C15H10F3NO2 — CID 114820964

IUPAC3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1cc(C(=O)C(C#N)c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C15H10F3NO2/c1-9-5-11(8-21-9)14(20)13(7-19)10-3-2-4-12(6-10)15(16,17)18/h2-6,8,13H,1H3
InChIKeyHRDBPZCIJCFCNJ-UHFFFAOYSA-N
MW293.24 g/mol
LogP4.10
Rot. Bonds3

About 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile

3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 114820964) has the molecular formula C15H10F3NO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID114820964
Molecular FormulaC15H10F3NO2
Molecular Weight293.24 g/mol
Exact Mass293.07
IUPAC Name3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1cc(C(=O)C(C#N)c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C15H10F3NO2/c1-9-5-11(8-21-9)14(20)13(7-19)10-3-2-4-12(6-10)15(16,17)18/h2-6,8,13H,1H3
InChIKeyHRDBPZCIJCFCNJ-UHFFFAOYSA-N
XLogP4.10
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820952
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
N-methyl-1-(5-methylfuran-3-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 115850612
3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
CID 70514520
2-(4-methylphenyl)-1-phenyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 118130027
(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 129369913
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 98361339
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile (CID 114820964) is 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile is Cc1cc(C(=O)C(C#N)c2cccc(C(F)(F)F)c2)co1.
What is the InChIKey of 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is HRDBPZCIJCFCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2/c1-9-5-11(8-21-9)14(20)13(7-19)10-3-2-4-12(6-10)15(16,17)18/h2-6,8,13H,1H3.
What are the key properties of 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile?
3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 293.24 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 114820964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).