1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol

C12H16BrF2O4P — CID 163325177

IUPAC1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol
SMILESCCOP(=O)(OCC)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrF2O4P/c1-3-18-20(17,19-4-2)12(14,15)11(16)9-5-7-10(13)8-6-9/h5-8,11,16H,3-4H2,1-2H3
InChIKeyKXQPKEYQTSDNRZ-UHFFFAOYSA-N
MW373.13 g/mol
LogP4.34
Rot. Bonds7

About 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol

1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol (PubChem CID 163325177) has the molecular formula C12H16BrF2O4P and a molecular weight of 373.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol
PubChem CID163325177
Molecular FormulaC12H16BrF2O4P
Molecular Weight373.13 g/mol
Exact Mass371.99
IUPAC Name1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol
SMILESCCOP(=O)(OCC)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrF2O4P/c1-3-18-20(17,19-4-2)12(14,15)11(16)9-5-7-10(13)8-6-9/h5-8,11,16H,3-4H2,1-2H3
InChIKeyKXQPKEYQTSDNRZ-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
CID 122383108
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
CID 124518457
(1R)-2-diethoxyphosphoryl-2,2-difluoro-1-(4-methoxyphenyl)ethanamine
CID 177387905
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethoxy-[(4-fluorophenyl)-hydroxymethyl]phosphinic acid
CID 11042650
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol?
The IUPAC name of 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol (CID 163325177) is 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol.
What is the SMILES notation for 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol?
The canonical SMILES for 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol is CCOP(=O)(OCC)C(F)(F)C(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol?
The InChIKey is KXQPKEYQTSDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2O4P/c1-3-18-20(17,19-4-2)12(14,15)11(16)9-5-7-10(13)8-6-9/h5-8,11,16H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol?
1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol has a molecular weight of 373.13 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol is sourced from PubChem (CID 163325177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).