3-chloro-4-(2-fluorophenoxy)benzonitrile

C13H7ClFNO — CID 11637378

IUPAC3-chloro-4-(2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H7ClFNO/c14-10-7-9(8-16)5-6-12(10)17-13-4-2-1-3-11(13)15/h1-7H
InChIKeyRTWNPIURFCNACU-UHFFFAOYSA-N
MW247.66 g/mol
LogP4.14
Rot. Bonds2

About 3-chloro-4-(2-fluorophenoxy)benzonitrile

3-chloro-4-(2-fluorophenoxy)benzonitrile (PubChem CID 11637378) has the molecular formula C13H7ClFNO and a molecular weight of 247.66 g/mol. Its IUPAC name is 3-chloro-4-(2-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-fluorophenoxy)benzonitrile
PubChem CID11637378
Molecular FormulaC13H7ClFNO
Molecular Weight247.66 g/mol
Exact Mass247.02
IUPAC Name3-chloro-4-(2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H7ClFNO/c14-10-7-9(8-16)5-6-12(10)17-13-4-2-1-3-11(13)15/h1-7H
InChIKeyRTWNPIURFCNACU-UHFFFAOYSA-N
XLogP4.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 54.14
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-fluorophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2-fluorophenoxy)benzonitrile (CID 11637378) is 3-chloro-4-(2-fluorophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-fluorophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-fluorophenoxy)benzonitrile is N#Cc1ccc(Oc2ccccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-fluorophenoxy)benzonitrile?
The InChIKey is RTWNPIURFCNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO/c14-10-7-9(8-16)5-6-12(10)17-13-4-2-1-3-11(13)15/h1-7H.
What are the key properties of 3-chloro-4-(2-fluorophenoxy)benzonitrile?
3-chloro-4-(2-fluorophenoxy)benzonitrile has a molecular weight of 247.66 g/mol, XLogP of 4.14, 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-fluorophenoxy)benzonitrile is sourced from PubChem (CID 11637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).