4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile

C16H12F3NO3 — CID 11594953

IUPAC4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c1-21-13-4-3-5-14(22-2)15(13)23-11-7-6-10(9-20)12(8-11)16(17,18)19/h3-8H,1-2H3
InChIKeyXMSNLWSZWZJHBU-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.39
Rot. Bonds4

About 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 11594953) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID11594953
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c1-21-13-4-3-5-14(22-2)15(13)23-11-7-6-10(9-20)12(8-11)16(17,18)19/h3-8H,1-2H3
InChIKeyXMSNLWSZWZJHBU-UHFFFAOYSA-N
XLogP4.39
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile (CID 11594953) is 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile is COc1cccc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XMSNLWSZWZJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-21-13-4-3-5-14(22-2)15(13)23-11-7-6-10(9-20)12(8-11)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11594953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).