1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene

C21H18ClF2O3P — CID 24887731

IUPAC1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene
SMILESCOP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-7-11-17(23)12-8-15,16-9-13-18(24)14-10-16)19-5-3-4-6-20(19)22/h3-14H,1-2H3
InChIKeyXSMKUECWWPZUNI-UHFFFAOYSA-N
MW422.80 g/mol
LogP6.40
Rot. Bonds6

About 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene

1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene (PubChem CID 24887731) has the molecular formula C21H18ClF2O3P and a molecular weight of 422.80 g/mol. Its IUPAC name is 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene
PubChem CID24887731
Molecular FormulaC21H18ClF2O3P
Molecular Weight422.80 g/mol
Exact Mass422.07
IUPAC Name1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene
SMILESCOP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-7-11-17(23)12-8-15,16-9-13-18(24)14-10-16)19-5-3-4-6-20(19)22/h3-14H,1-2H3
InChIKeyXSMKUECWWPZUNI-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.80
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-2-fluorobenzene
CID 58849440
1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene
CID 161456996
1-fluoro-4-[1-(4-fluorophenyl)-1-phenylethyl]benzene
CID 58537150
methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
CID 5153617
1-chloro-2-(trichloromethyl)benzene
CID 16494
2-(2-chlorophenyl)-2,2-bis(4-fluorophenyl)-N'-hydroxyethanimidamide
CID 72986217
[(2-chlorophenyl)-difluoromethyl]phosphonic acid
CID 91535582
1-(2,3-dichlorophenyl)-1-(4-fluorophenyl)ethanol
CID 55116262
[1-(2-fluorophenyl)-1-(4-fluorophenyl)ethyl]phosphonic acid
CID 66796365
1-chloro-2-(trichloromethyl)benzene;hydrofluoride
CID 21414937
1-(4-fluorophenyl)-1-(2-methoxyphenyl)ethanol
CID 60793238
1-tert-butyl-2-chlorobenzene;methyl formate
CID 174955342

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene?
The IUPAC name of 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene (CID 24887731) is 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene.
What is the SMILES notation for 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene?
The canonical SMILES for 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene is COP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene?
The InChIKey is XSMKUECWWPZUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-7-11-17(23)12-8-15,16-9-13-18(24)14-10-16)19-5-3-4-6-20(19)22/h3-14H,1-2H3.
What are the key properties of 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene?
1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene has a molecular weight of 422.80 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[dimethoxyphosphoryl-bis(4-fluorophenyl)methyl]benzene is sourced from PubChem (CID 24887731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).