4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile

C11H7F3N2O — CID 171031351

IUPAC4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F3N2O/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-5H,2H2,1H3
InChIKeyACDLEZJJDDRDTJ-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.65
Rot. Bonds2

About 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile

4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile (PubChem CID 171031351) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
PubChem CID171031351
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F3N2O/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-5H,2H2,1H3
InChIKeyACDLEZJJDDRDTJ-UHFFFAOYSA-N
XLogP2.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile (CID 171031351) is 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile is COc1cc(CC#N)c(C(F)(F)F)cc1C#N.
What is the InChIKey of 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is ACDLEZJJDDRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-5H,2H2,1H3.
What are the key properties of 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile?
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 240.18 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).