4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile

C17H14F3NO — CID 44592068

IUPAC4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO/c1-11(2)14-5-3-4-6-16(14)22-13-8-7-12(10-21)15(9-13)17(18,19)20/h3-9,11H,1-2H3
InChIKeyMDDGXIGSJTWPHQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.49
Rot. Bonds3

About 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 44592068) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID44592068
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO/c1-11(2)14-5-3-4-6-16(14)22-13-8-7-12(10-21)15(9-13)17(18,19)20/h3-9,11H,1-2H3
InChIKeyMDDGXIGSJTWPHQ-UHFFFAOYSA-N
XLogP5.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 44592068) is 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile is CC(C)c1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is MDDGXIGSJTWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-11(2)14-5-3-4-6-16(14)22-13-8-7-12(10-21)15(9-13)17(18,19)20/h3-9,11H,1-2H3.
What are the key properties of 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 305.30 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).