2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile

C28H16F2N2O4 — CID 162039414

IUPAC2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
SMILESN#Cc1ccc(F)cc1Oc1ccc(C=O)cc1.N#Cc1ccc(Oc2ccc(C=O)cc2)cc1F
InChIInChI=1S/2C14H8FNO2/c15-12-4-3-11(8-16)14(7-12)18-13-5-1-10(9-17)2-6-13;15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h2*1-7,9H
InChIKeyYXBPRFPBSFCPMR-UHFFFAOYSA-N
MW482.44 g/mol
LogP6.60
Rot. Bonds6

About 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile

2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile (PubChem CID 162039414) has the molecular formula C28H16F2N2O4 and a molecular weight of 482.44 g/mol. Its IUPAC name is 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
PubChem CID162039414
Molecular FormulaC28H16F2N2O4
Molecular Weight482.44 g/mol
Exact Mass482.11
IUPAC Name2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
SMILESN#Cc1ccc(F)cc1Oc1ccc(C=O)cc1.N#Cc1ccc(Oc2ccc(C=O)cc2)cc1F
InChIInChI=1S/2C14H8FNO2/c15-12-4-3-11(8-16)14(7-12)18-13-5-1-10(9-17)2-6-13;15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h2*1-7,9H
InChIKeyYXBPRFPBSFCPMR-UHFFFAOYSA-N
XLogP6.60
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile (CID 162039414) is 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile is N#Cc1ccc(F)cc1Oc1ccc(C=O)cc1.N#Cc1ccc(Oc2ccc(C=O)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile?
The InChIKey is YXBPRFPBSFCPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8FNO2/c15-12-4-3-11(8-16)14(7-12)18-13-5-1-10(9-17)2-6-13;15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h2*1-7,9H.
What are the key properties of 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile?
2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile has a molecular weight of 482.44 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile is sourced from PubChem (CID 162039414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).