2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile

C18H13F3N2O2 — CID 134950339

IUPAC2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESCC(=O)Cc1ccc([C@H](c2ccc(C(F)(F)F)cc2)C(C#N)C#N)o1
InChIInChI=1S/C18H13F3N2O2/c1-11(24)8-15-6-7-16(25-15)17(13(9-22)10-23)12-2-4-14(5-3-12)18(19,20)21/h2-7,13,17H,8H2,1H3/t17-/m1/s1
InChIKeyQBCILYFETJOESH-QGZVFWFLSA-N
MW346.31 g/mol
LogP4.23
Rot. Bonds5

About 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile

2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile (PubChem CID 134950339) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
PubChem CID134950339
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESCC(=O)Cc1ccc([C@H](c2ccc(C(F)(F)F)cc2)C(C#N)C#N)o1
InChIInChI=1S/C18H13F3N2O2/c1-11(24)8-15-6-7-16(25-15)17(13(9-22)10-23)12-2-4-14(5-3-12)18(19,20)21/h2-7,13,17H,8H2,1H3/t17-/m1/s1
InChIKeyQBCILYFETJOESH-QGZVFWFLSA-N
XLogP4.23
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile 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

1-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
CID 44551337
1-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propan-2-one
CID 63668636
1-[5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
CID 44551336
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
1-[5-(4-tert-butylphenyl)furan-2-yl]propan-2-one
CID 55180156
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
2-chloro-N,N-diethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62225357
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile (CID 134950339) is 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile is CC(=O)Cc1ccc([C@H](c2ccc(C(F)(F)F)cc2)C(C#N)C#N)o1.
What is the InChIKey of 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The InChIKey is QBCILYFETJOESH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-11(24)8-15-6-7-16(25-15)17(13(9-22)10-23)12-2-4-14(5-3-12)18(19,20)21/h2-7,13,17H,8H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile has a molecular weight of 346.31 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[5-(2-oxopropyl)furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 134950339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).