diphenoxymethyl 2,2,2-trifluoroacetate

C15H11F3O4 — CID 66798252

IUPACdiphenoxymethyl 2,2,2-trifluoroacetate
SMILESO=C(OC(Oc1ccccc1)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H11F3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H
InChIKeyCHOOGCSEQNKWMM-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.53
Rot. Bonds5

About diphenoxymethyl 2,2,2-trifluoroacetate

diphenoxymethyl 2,2,2-trifluoroacetate (PubChem CID 66798252) has the molecular formula C15H11F3O4 and a molecular weight of 312.24 g/mol. Its IUPAC name is diphenoxymethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namediphenoxymethyl 2,2,2-trifluoroacetate
PubChem CID66798252
Molecular FormulaC15H11F3O4
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Namediphenoxymethyl 2,2,2-trifluoroacetate
SMILESO=C(OC(Oc1ccccc1)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H11F3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H
InChIKeyCHOOGCSEQNKWMM-UHFFFAOYSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
diphenoxymethyl butanoate
CID 66798097
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
anisole;2,2,2-trifluoroacetic acid
CID 66633105
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate
CID 10716835
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
3,3-difluoro-4-phenoxybutanoic acid
CID 105469449
N-methyl-2-phenoxy-N-(2,2,2-trifluoroethyl)propanamide
CID 78864188

Frequently Asked Questions

What is the IUPAC name of diphenoxymethyl 2,2,2-trifluoroacetate?
The IUPAC name of diphenoxymethyl 2,2,2-trifluoroacetate (CID 66798252) is diphenoxymethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for diphenoxymethyl 2,2,2-trifluoroacetate?
The canonical SMILES for diphenoxymethyl 2,2,2-trifluoroacetate is O=C(OC(Oc1ccccc1)Oc1ccccc1)C(F)(F)F.
What is the InChIKey of diphenoxymethyl 2,2,2-trifluoroacetate?
The InChIKey is CHOOGCSEQNKWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H.
What are the key properties of diphenoxymethyl 2,2,2-trifluoroacetate?
diphenoxymethyl 2,2,2-trifluoroacetate has a molecular weight of 312.24 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxymethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 66798252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).