1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C11H10F3IO2 — CID 103214128

IUPAC1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)Cc1ccc(I)cc1
InChIInChI=1S/C11H10F3IO2/c12-11(13,14)7-17-6-10(16)5-8-1-3-9(15)4-2-8/h1-4H,5-7H2
InChIKeySABCCRRAZCOTOZ-UHFFFAOYSA-N
MW358.10 g/mol
LogP2.98
Rot. Bonds5

About 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214128) has the molecular formula C11H10F3IO2 and a molecular weight of 358.10 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214128
Molecular FormulaC11H10F3IO2
Molecular Weight358.10 g/mol
Exact Mass357.97
IUPAC Name1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)Cc1ccc(I)cc1
InChIInChI=1S/C11H10F3IO2/c12-11(13,14)7-17-6-10(16)5-8-1-3-9(15)4-2-8/h1-4H,5-7H2
InChIKeySABCCRRAZCOTOZ-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-oxobenzenebutanoate
CID 562087
Methyl 2-oxo-3-phenylpropanoate
CID 562359
Ethyl 2-oxo-3-phenylpropanoate
CID 12292599
2-Butanone, 4,4,4-trifluoro-3-hydroxy-1-phenyl-
CID 10104782
1-Phenyl-2-(trifluoromethoxy)ethan-1-one
CID 13765566
2-Oxopropyl phenylacetate
CID 245441
Methyl 3-fluoro-2-oxo-3-phenylpropanoate
CID 10584032
Ethyl 3-phenyl-3-fluoropyruvate
CID 11095876
2-Phenylacetic acid, 2,2,2-trifluoroethyl ester
CID 11252939
(Difluoromethoxy)acetophenone
CID 17995907
2-Propanone, 1-ethoxy-3-phenyl-
CID 316617
methyl (2Z)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 11218816

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214128) is 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one is O=C(COCC(F)(F)F)Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is SABCCRRAZCOTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO2/c12-11(13,14)7-17-6-10(16)5-8-1-3-9(15)4-2-8/h1-4H,5-7H2.
What are the key properties of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 358.10 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).