3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde

C21H16ClF2O2P — CID 146161797

IUPAC3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde
SMILESO=Cc1cccc(C(Cl)CP(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C21H16ClF2O2P/c22-21(16-3-1-2-15(12-16)13-25)14-27(26,19-8-4-17(23)5-9-19)20-10-6-18(24)7-11-20/h1-13,21H,14H2
InChIKeyOAJWZJCCGXYNCD-UHFFFAOYSA-N
MW404.78 g/mol
LogP5.07
Rot. Bonds6

About 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde

3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde (PubChem CID 146161797) has the molecular formula C21H16ClF2O2P and a molecular weight of 404.78 g/mol. Its IUPAC name is 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde
PubChem CID146161797
Molecular FormulaC21H16ClF2O2P
Molecular Weight404.78 g/mol
Exact Mass404.05
IUPAC Name3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde
SMILESO=Cc1cccc(C(Cl)CP(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C21H16ClF2O2P/c22-21(16-3-1-2-15(12-16)13-25)14-27(26,19-8-4-17(23)5-9-19)20-10-6-18(24)7-11-20/h1-13,21H,14H2
InChIKeyOAJWZJCCGXYNCD-UHFFFAOYSA-N
XLogP5.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde?
The IUPAC name of 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde (CID 146161797) is 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde.
What is the SMILES notation for 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde?
The canonical SMILES for 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde is O=Cc1cccc(C(Cl)CP(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde?
The InChIKey is OAJWZJCCGXYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2O2P/c22-21(16-3-1-2-15(12-16)13-25)14-27(26,19-8-4-17(23)5-9-19)20-10-6-18(24)7-11-20/h1-13,21H,14H2.
What are the key properties of 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde?
3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde has a molecular weight of 404.78 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde is sourced from PubChem (CID 146161797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).