5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile

C18H13F3N2O — CID 151292243

IUPAC5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(Cc2ccc(CC(F)(F)F)cc2)c(C#N)c1
InChIInChI=1S/C18H13F3N2O/c1-24-16-7-14(10-22)17(15(8-16)11-23)6-12-2-4-13(5-3-12)9-18(19,20)21/h2-5,7-8H,6,9H2,1H3
InChIKeyOARCRQKXQJFKMK-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.13
Rot. Bonds4

About 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile

5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile (PubChem CID 151292243) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
PubChem CID151292243
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(Cc2ccc(CC(F)(F)F)cc2)c(C#N)c1
InChIInChI=1S/C18H13F3N2O/c1-24-16-7-14(10-22)17(15(8-16)11-23)6-12-2-4-13(5-3-12)9-18(19,20)21/h2-5,7-8H,6,9H2,1H3
InChIKeyOARCRQKXQJFKMK-UHFFFAOYSA-N
XLogP4.13
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile (CID 151292243) is 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile is COc1cc(C#N)c(Cc2ccc(CC(F)(F)F)cc2)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is OARCRQKXQJFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-24-16-7-14(10-22)17(15(8-16)11-23)6-12-2-4-13(5-3-12)9-18(19,20)21/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile?
5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 330.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 151292243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).