4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile

C17H14F3NO — CID 44592067

IUPAC4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO/c1-2-5-12-6-3-4-7-16(12)22-14-9-8-13(11-21)15(10-14)17(18,19)20/h3-4,6-10H,2,5H2,1H3
InChIKeyJDWLYJIAXKLEJX-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.32
Rot. Bonds4

About 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 44592067) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID44592067
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO/c1-2-5-12-6-3-4-7-16(12)22-14-9-8-13(11-21)15(10-14)17(18,19)20/h3-4,6-10H,2,5H2,1H3
InChIKeyJDWLYJIAXKLEJX-UHFFFAOYSA-N
XLogP5.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 44592067) is 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile is CCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JDWLYJIAXKLEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-2-5-12-6-3-4-7-16(12)22-14-9-8-13(11-21)15(10-14)17(18,19)20/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 305.30 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44592067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).