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

C14H7ClF3NO — CID 11680945

IUPAC3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H7ClF3NO/c15-11-7-9(8-19)5-6-13(11)20-12-4-2-1-3-10(12)14(16,17)18/h1-7H
InChIKeyLWYDTEQFBYYDKM-UHFFFAOYSA-N
MW297.66 g/mol
LogP5.02
Rot. Bonds2

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

3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 11680945) has the molecular formula C14H7ClF3NO and a molecular weight of 297.66 g/mol. Its IUPAC name is 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID11680945
Molecular FormulaC14H7ClF3NO
Molecular Weight297.66 g/mol
Exact Mass297.02
IUPAC Name3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H7ClF3NO/c15-11-7-9(8-19)5-6-13(11)20-12-4-2-1-3-10(12)14(16,17)18/h1-7H
InChIKeyLWYDTEQFBYYDKM-UHFFFAOYSA-N
XLogP5.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile (CID 11680945) is 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is LWYDTEQFBYYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO/c15-11-7-9(8-19)5-6-13(11)20-12-4-2-1-3-10(12)14(16,17)18/h1-7H.
What are the key properties of 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile?
3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 297.66 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 11680945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).