(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene

C21H16Cl2F3O2P — CID 4227058

IUPAC(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
SMILESO=P(OC(c1ccccc1)C(Cl)(Cl)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16Cl2F3O2P/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16)28-29(27,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
InChIKeyHFACVJPUIZAHIO-UHFFFAOYSA-N
MW459.23 g/mol
LogP6.41
Rot. Bonds6

About (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene

(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene (PubChem CID 4227058) has the molecular formula C21H16Cl2F3O2P and a molecular weight of 459.23 g/mol. Its IUPAC name is (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene.

Molecular Properties

Compound Name(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
PubChem CID4227058
Molecular FormulaC21H16Cl2F3O2P
Molecular Weight459.23 g/mol
Exact Mass458.02
IUPAC Name(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
SMILESO=P(OC(c1ccccc1)C(Cl)(Cl)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16Cl2F3O2P/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16)28-29(27,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
InChIKeyHFACVJPUIZAHIO-UHFFFAOYSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.23
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
(2,2-dichloro-1,3,3,3-tetrafluoropropyl)benzene
CID 14687264
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
CID 99683434
1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine
CID 90416450
1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
CID 175003644
2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
CID 122369831
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene?
The IUPAC name of (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene (CID 4227058) is (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene.
What is the SMILES notation for (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene?
The canonical SMILES for (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene is O=P(OC(c1ccccc1)C(Cl)(Cl)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene?
The InChIKey is HFACVJPUIZAHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3O2P/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16)28-29(27,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene?
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene has a molecular weight of 459.23 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene is sourced from PubChem (CID 4227058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).