5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile

C15H8Cl2FNO2 — CID 107881556

IUPAC5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(COc2c(Cl)cc(Cl)cc2C=O)ccc1F
InChIInChI=1S/C15H8Cl2FNO2/c16-12-4-11(7-20)15(13(17)5-12)21-8-9-1-2-14(18)10(3-9)6-19/h1-5,7H,8H2
InChIKeyQLRRCSSKRFTXCE-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.40
Rot. Bonds4

About 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile

5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107881556) has the molecular formula C15H8Cl2FNO2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107881556
Molecular FormulaC15H8Cl2FNO2
Molecular Weight324.14 g/mol
Exact Mass322.99
IUPAC Name5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(COc2c(Cl)cc(Cl)cc2C=O)ccc1F
InChIInChI=1S/C15H8Cl2FNO2/c16-12-4-11(7-20)15(13(17)5-12)21-8-9-1-2-14(18)10(3-9)6-19/h1-5,7H,8H2
InChIKeyQLRRCSSKRFTXCE-UHFFFAOYSA-N
XLogP4.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile (CID 107881556) is 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile is N#Cc1cc(COc2c(Cl)cc(Cl)cc2C=O)ccc1F.
What is the InChIKey of 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is QLRRCSSKRFTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO2/c16-12-4-11(7-20)15(13(17)5-12)21-8-9-1-2-14(18)10(3-9)6-19/h1-5,7H,8H2.
What are the key properties of 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 324.14 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107881556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).