methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate

C14H18F3O5P — CID 124633723

IUPACmethyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3O5P/c1-4-21-23(19,22-5-2)12(13(18)20-3)10-7-6-8-11(9-10)14(15,16)17/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyIOJFAMZQIPLFTC-LBPRGKRZSA-N
MW354.26 g/mol
LogP4.19
Rot. Bonds7

About methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate

methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 124633723) has the molecular formula C14H18F3O5P and a molecular weight of 354.26 g/mol. Its IUPAC name is methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID124633723
Molecular FormulaC14H18F3O5P
Molecular Weight354.26 g/mol
Exact Mass354.08
IUPAC Namemethyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3O5P/c1-4-21-23(19,22-5-2)12(13(18)20-3)10-7-6-8-11(9-10)14(15,16)17/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyIOJFAMZQIPLFTC-LBPRGKRZSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
2-(2-methoxyethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78913899

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate (CID 124633723) is methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate is CCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is IOJFAMZQIPLFTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18F3O5P/c1-4-21-23(19,22-5-2)12(13(18)20-3)10-7-6-8-11(9-10)14(15,16)17/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate?
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 354.26 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 124633723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).