2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile

C17H14F3NO — CID 172989698

IUPAC2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
SMILESCC(C)c1ccc(-c2cc(OC(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C17H14F3NO/c1-11(2)12-3-5-13(6-4-12)16-9-15(22-17(18,19)20)8-7-14(16)10-21/h3-9,11H,1-2H3
InChIKeyIAFISHYIMAVJHW-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.25
Rot. Bonds3

About 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile

2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile (PubChem CID 172989698) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
PubChem CID172989698
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
SMILESCC(C)c1ccc(-c2cc(OC(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C17H14F3NO/c1-11(2)12-3-5-13(6-4-12)16-9-15(22-17(18,19)20)8-7-14(16)10-21/h3-9,11H,1-2H3
InChIKeyIAFISHYIMAVJHW-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile (CID 172989698) is 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile is CC(C)c1ccc(-c2cc(OC(F)(F)F)ccc2C#N)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile?
The InChIKey is IAFISHYIMAVJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-11(2)12-3-5-13(6-4-12)16-9-15(22-17(18,19)20)8-7-14(16)10-21/h3-9,11H,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile?
2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile has a molecular weight of 305.30 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).