4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile

C16H12Cl2FNO — CID 22994559

IUPAC4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(OCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-6-1-7-21-16-14(18)8-13(9-15(16)19)12-4-2-11(10-20)3-5-12/h2-5,8-9H,1,6-7H2
InChIKeyYGIPQOTZBFABLM-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.03
Rot. Bonds5

About 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile

4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile (PubChem CID 22994559) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile
PubChem CID22994559
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(OCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-6-1-7-21-16-14(18)8-13(9-15(16)19)12-4-2-11(10-20)3-5-12/h2-5,8-9H,1,6-7H2
InChIKeyYGIPQOTZBFABLM-UHFFFAOYSA-N
XLogP5.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile (CID 22994559) is 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile is N#Cc1ccc(-c2cc(F)c(OCCCCl)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile?
The InChIKey is YGIPQOTZBFABLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c17-6-1-7-21-16-14(18)8-13(9-15(16)19)12-4-2-11(10-20)3-5-12/h2-5,8-9H,1,6-7H2.
What are the key properties of 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile?
4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile has a molecular weight of 324.18 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile is sourced from PubChem (CID 22994559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).