[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate

C10H8F3IO2 — CID 146570662

IUPAC[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)cc(C)c1I
InChIInChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)4-8(9(5)14)16-6(2)15/h3-4H,1-2H3
InChIKeyOQLCRAICGHLAFT-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.54
Rot. Bonds1

About [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate

[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate (PubChem CID 146570662) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
PubChem CID146570662
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Name[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)cc(C)c1I
InChIInChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)4-8(9(5)14)16-6(2)15/h3-4H,1-2H3
InChIKeyOQLCRAICGHLAFT-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-(methoxymethoxy)-3-methyl-5-(trifluoromethyl)benzene
CID 169066840
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate
CID 25208468
[2-[2-chloro-4-(trifluoromethyl)phenyl]-3-hydroxyphenyl] acetate
CID 54489548
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494

Frequently Asked Questions

What is the IUPAC name of [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate (CID 146570662) is [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1cc(C(F)(F)F)cc(C)c1I.
What is the InChIKey of [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate?
The InChIKey is OQLCRAICGHLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)4-8(9(5)14)16-6(2)15/h3-4H,1-2H3.
What are the key properties of [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate?
[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate has a molecular weight of 344.07 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 146570662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).