2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

C16H22BrO3P — CID 3831650

IUPAC2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCOP(=O)(C#CC(C)(C)C)C(O)(CBr)c1ccccc1
InChIInChI=1S/C16H22BrO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3
InChIKeyJALDDMRDFRGFKB-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.55
Rot. Bonds5

About 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (PubChem CID 3831650) has the molecular formula C16H22BrO3P and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.

Molecular Properties

Compound Name2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
PubChem CID3831650
Molecular FormulaC16H22BrO3P
Molecular Weight373.23 g/mol
Exact Mass372.05
IUPAC Name2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCOP(=O)(C#CC(C)(C)C)C(O)(CBr)c1ccccc1
InChIInChI=1S/C16H22BrO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3
InChIKeyJALDDMRDFRGFKB-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862945
(1R)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862942
(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862925
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
CID 27279104
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
(1R)-2-bromo-1-[methoxy-[(E)-2-phenylethenyl]phosphoryl]-1-phenylethanol
CID 11903864
(1R)-2-bromo-1-[methoxy-[(E)-2-phenylethenyl]phosphoryl]-1-phenylethanol
CID 11903863
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
(2S)-1-bromo-2-phenylbutan-2-ol
CID 101213758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The IUPAC name of 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (CID 3831650) is 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.
What is the SMILES notation for 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The canonical SMILES for 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is CCOP(=O)(C#CC(C)(C)C)C(O)(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The InChIKey is JALDDMRDFRGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3.
What are the key properties of 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol has a molecular weight of 373.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is sourced from PubChem (CID 3831650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).