3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile

C15H10F3NO — CID 107107494

IUPAC3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO/c1-10-3-2-4-11(9-19)14(10)20-13-7-5-12(6-8-13)15(16,17)18/h2-8H,1H3
InChIKeyFGJMCYNLCMFXSO-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.68
Rot. Bonds2

About 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile

3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 107107494) has the molecular formula C15H10F3NO and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID107107494
Molecular FormulaC15H10F3NO
Molecular Weight277.25 g/mol
Exact Mass277.07
IUPAC Name3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO/c1-10-3-2-4-11(9-19)14(10)20-13-7-5-12(6-8-13)15(16,17)18/h2-8H,1H3
InChIKeyFGJMCYNLCMFXSO-UHFFFAOYSA-N
XLogP4.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile (CID 107107494) is 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile is Cc1cccc(C#N)c1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is FGJMCYNLCMFXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO/c1-10-3-2-4-11(9-19)14(10)20-13-7-5-12(6-8-13)15(16,17)18/h2-8H,1H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 107107494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).