methyl 3,3,3-trifluoro-2-phenoxypropanoate

C10H9F3O3 — CID 121000183

IUPACmethyl 3,3,3-trifluoro-2-phenoxypropanoate
SMILESCOC(=O)C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-15-9(14)8(10(11,12)13)16-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyYXSACYPPHNXCCL-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.17
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-phenoxypropanoate

methyl 3,3,3-trifluoro-2-phenoxypropanoate (PubChem CID 121000183) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-phenoxypropanoate
PubChem CID121000183
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Namemethyl 3,3,3-trifluoro-2-phenoxypropanoate
SMILESCOC(=O)C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-15-9(14)8(10(11,12)13)16-7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyYXSACYPPHNXCCL-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methoxycarbonyl 2-phenoxypropanoate
CID 174370299
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
anisole;2,2,2-trifluoroacetic acid
CID 66633105
methyl 2-[(2,6-dimethoxy-4-pyridinyl)oxy]-3-methoxy-3,3-diphenylpropanoate
CID 46892088
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-phenoxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-phenoxypropanoate (CID 121000183) is methyl 3,3,3-trifluoro-2-phenoxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-phenoxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-phenoxypropanoate is COC(=O)C(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-phenoxypropanoate?
The InChIKey is YXSACYPPHNXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-15-9(14)8(10(11,12)13)16-7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-phenoxypropanoate?
methyl 3,3,3-trifluoro-2-phenoxypropanoate has a molecular weight of 234.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-phenoxypropanoate is sourced from PubChem (CID 121000183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).