3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole

C21H21FNOP — CID 12676847

IUPAC3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole
SMILESCCN1c2cc(C)ccc2OP1(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21FNOP/c1-3-23-20-16-17(2)14-15-21(20)24-25(23,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyBIKQGRBKCFEXBS-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.13
Rot. Bonds3

About 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole

3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole (PubChem CID 12676847) has the molecular formula C21H21FNOP and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole.

Molecular Properties

Compound Name3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole
PubChem CID12676847
Molecular FormulaC21H21FNOP
Molecular Weight353.38 g/mol
Exact Mass353.13
IUPAC Name3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole
SMILESCCN1c2cc(C)ccc2OP1(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21FNOP/c1-3-23-20-16-17(2)14-15-21(20)24-25(23,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyBIKQGRBKCFEXBS-UHFFFAOYSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole?
The IUPAC name of 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole (CID 12676847) is 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole.
What is the SMILES notation for 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole?
The canonical SMILES for 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole is CCN1c2cc(C)ccc2OP1(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole?
The InChIKey is BIKQGRBKCFEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FNOP/c1-3-23-20-16-17(2)14-15-21(20)24-25(23,22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole?
3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole has a molecular weight of 353.38 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-5-methyl-2,2-diphenyl-1,3,2λ5-benzoxazaphosphole is sourced from PubChem (CID 12676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).