1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone

C10H8F3IO2 — CID 131379370

IUPAC1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)c(I)cc1C(C)=O
InChIInChI=1S/C10H8F3IO2/c1-5(15)6-3-8(14)7(10(11,12)13)4-9(6)16-2/h3-4H,1-2H3
InChIKeyCIZHSYCZTXTYTH-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.52
Rot. Bonds2

About 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone

1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 131379370) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
PubChem CID131379370
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Name1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)c(I)cc1C(C)=O
InChIInChI=1S/C10H8F3IO2/c1-5(15)6-3-8(14)7(10(11,12)13)4-9(6)16-2/h3-4H,1-2H3
InChIKeyCIZHSYCZTXTYTH-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.52
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

1-[2-fluoro-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 131350923
1-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84796758
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 119022399
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
1-(5-tert-butyl-2,4-dimethoxyphenyl)ethanone
CID 23035413
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
5-chloro-2-methoxy-4-(trifluoromethyl)benzamide
CID 171007477
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993

Frequently Asked Questions

What is the IUPAC name of 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone (CID 131379370) is 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone is COc1cc(C(F)(F)F)c(I)cc1C(C)=O.
What is the InChIKey of 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CIZHSYCZTXTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c1-5(15)6-3-8(14)7(10(11,12)13)4-9(6)16-2/h3-4H,1-2H3.
What are the key properties of 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 344.07 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 131379370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).