[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate

C12H16BrF2O4P — CID 131866091

IUPAC[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C12H16BrF2O4P/c1-3-17-20(16,18-4-2)19-11(12(14)15)9-6-5-7-10(13)8-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeyPTKWLIFTACCPRZ-UHFFFAOYSA-N
MW373.13 g/mol
LogP4.95
Rot. Bonds8

About [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate

[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate (PubChem CID 131866091) has the molecular formula C12H16BrF2O4P and a molecular weight of 373.13 g/mol. Its IUPAC name is [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate.

Molecular Properties

Compound Name[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate
PubChem CID131866091
Molecular FormulaC12H16BrF2O4P
Molecular Weight373.13 g/mol
Exact Mass371.99
IUPAC Name[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C12H16BrF2O4P/c1-3-17-20(16,18-4-2)19-11(12(14)15)9-6-5-7-10(13)8-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeyPTKWLIFTACCPRZ-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
CID 134967811
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622
(3-bromophenyl)-ethoxymethanol
CID 142187361
1-amino-2-(3-bromophenyl)-4-methylhexan-3-ol
CID 65187712
1-diethoxyphosphoryl-3-(difluoromethyl)benzene
CID 166609915
1-(3-bromophenyl)-2,2-difluoroethanamine
CID 84699210

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate?
The IUPAC name of [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate (CID 131866091) is [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate.
What is the SMILES notation for [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate?
The canonical SMILES for [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate is CCOP(=O)(OCC)OC(c1cccc(Br)c1)C(F)F.
What is the InChIKey of [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate?
The InChIKey is PTKWLIFTACCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2O4P/c1-3-17-20(16,18-4-2)19-11(12(14)15)9-6-5-7-10(13)8-9/h5-8,11-12H,3-4H2,1-2H3.
What are the key properties of [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate?
[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate has a molecular weight of 373.13 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate is sourced from PubChem (CID 131866091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).