[iodo(phenyl)methyl] 2,2,2-trifluoroacetate

C9H6F3IO2 — CID 69442009

IUPAC[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3IO2/c10-9(11,12)8(14)15-7(13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyXTCKMMFOYTULDX-UHFFFAOYSA-N
MW330.04 g/mol
LogP3.23
Rot. Bonds2

About [iodo(phenyl)methyl] 2,2,2-trifluoroacetate

[iodo(phenyl)methyl] 2,2,2-trifluoroacetate (PubChem CID 69442009) has the molecular formula C9H6F3IO2 and a molecular weight of 330.04 g/mol. Its IUPAC name is [iodo(phenyl)methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
PubChem CID69442009
Molecular FormulaC9H6F3IO2
Molecular Weight330.04 g/mol
Exact Mass329.94
IUPAC Name[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3IO2/c10-9(11,12)8(14)15-7(13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyXTCKMMFOYTULDX-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.04
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
CID 143116125
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
CID 71744238
CID 136723309
CID 136723309
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868

Frequently Asked Questions

What is the IUPAC name of [iodo(phenyl)methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [iodo(phenyl)methyl] 2,2,2-trifluoroacetate (CID 69442009) is [iodo(phenyl)methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [iodo(phenyl)methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [iodo(phenyl)methyl] 2,2,2-trifluoroacetate is O=C(OC(I)c1ccccc1)C(F)(F)F.
What is the InChIKey of [iodo(phenyl)methyl] 2,2,2-trifluoroacetate?
The InChIKey is XTCKMMFOYTULDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO2/c10-9(11,12)8(14)15-7(13)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of [iodo(phenyl)methyl] 2,2,2-trifluoroacetate?
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate has a molecular weight of 330.04 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [iodo(phenyl)methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69442009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).