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

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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).