3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile

C15H9ClF3NO — CID 2743876

IUPAC3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H9ClF3NO/c16-13-7-11(8-20)3-6-14(13)21-9-10-1-4-12(5-2-10)15(17,18)19/h1-7H,9H2
InChIKeyIBSUGNXZIDZJNG-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.81
Rot. Bonds3

About 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile

3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile (PubChem CID 2743876) has the molecular formula C15H9ClF3NO and a molecular weight of 311.69 g/mol. Its IUPAC name is 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
PubChem CID2743876
Molecular FormulaC15H9ClF3NO
Molecular Weight311.69 g/mol
Exact Mass311.03
IUPAC Name3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H9ClF3NO/c16-13-7-11(8-20)3-6-14(13)21-9-10-1-4-12(5-2-10)15(17,18)19/h1-7H,9H2
InChIKeyIBSUGNXZIDZJNG-UHFFFAOYSA-N
XLogP4.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile (CID 2743876) is 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile is N#Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile?
The InChIKey is IBSUGNXZIDZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO/c16-13-7-11(8-20)3-6-14(13)21-9-10-1-4-12(5-2-10)15(17,18)19/h1-7H,9H2.
What are the key properties of 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile?
3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile has a molecular weight of 311.69 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 2743876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).