2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

C18H16F3NO3 — CID 66940058

IUPAC2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESCc1cccc(C)c1OCOC(C#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO3/c1-12-4-3-5-13(2)17(12)24-11-23-16(10-22)14-6-8-15(9-7-14)25-18(19,20)21/h3-9,16H,11H2,1-2H3
InChIKeyDFJOVKMIIKVVEN-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.82
Rot. Bonds6

About 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 66940058) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID66940058
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESCc1cccc(C)c1OCOC(C#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO3/c1-12-4-3-5-13(2)17(12)24-11-23-16(10-22)14-6-8-15(9-7-14)25-18(19,20)21/h3-9,16H,11H2,1-2H3
InChIKeyDFJOVKMIIKVVEN-UHFFFAOYSA-N
XLogP4.82
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (CID 66940058) is 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is Cc1cccc(C)c1OCOC(C#N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is DFJOVKMIIKVVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12-4-3-5-13(2)17(12)24-11-23-16(10-22)14-6-8-15(9-7-14)25-18(19,20)21/h3-9,16H,11H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 351.32 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 66940058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).