(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol

C17H14F3O3P — CID 11862910

IUPAC(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol
SMILESCO[P@@](=O)(C#Cc1ccccc1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3O3P/c1-23-24(22,13-12-14-8-4-2-5-9-14)16(21,17(18,19)20)15-10-6-3-7-11-15/h2-11,21H,1H3/t16-,24+/m1/s1
InChIKeyJETBBCIKNHGVGW-GYCJOSAFSA-N
MW354.26 g/mol
LogP4.33
Rot. Bonds3

About (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol

(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol (PubChem CID 11862910) has the molecular formula C17H14F3O3P and a molecular weight of 354.26 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol
PubChem CID11862910
Molecular FormulaC17H14F3O3P
Molecular Weight354.26 g/mol
Exact Mass354.06
IUPAC Name(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol
SMILESCO[P@@](=O)(C#Cc1ccccc1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3O3P/c1-23-24(22,13-12-14-8-4-2-5-9-14)16(21,17(18,19)20)15-10-6-3-7-11-15/h2-11,21H,1H3/t16-,24+/m1/s1
InChIKeyJETBBCIKNHGVGW-GYCJOSAFSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-2,2,2-trifluoro-1-phenylethanol
CID 102046247
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862925
2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 3831650
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
2-dibutoxyphosphorylethynylbenzene
CID 10541814
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862945

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol?
The IUPAC name of (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol (CID 11862910) is (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol?
The canonical SMILES for (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol is CO[P@@](=O)(C#Cc1ccccc1)[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol?
The InChIKey is JETBBCIKNHGVGW-GYCJOSAFSA-N. The full InChI is InChI=1S/C17H14F3O3P/c1-23-24(22,13-12-14-8-4-2-5-9-14)16(21,17(18,19)20)15-10-6-3-7-11-15/h2-11,21H,1H3/t16-,24+/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol?
(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol has a molecular weight of 354.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol is sourced from PubChem (CID 11862910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).