1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone

C9H6F3IO2 — CID 170909672

IUPAC1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3IO2/c1-5(14)6-2-3-7(13)8(4-6)15-9(10,11)12/h2-4H,1H3
InChIKeyUWTZRVILWLZHRM-UHFFFAOYSA-N
MW330.04 g/mol
LogP3.39
Rot. Bonds2

About 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone

1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170909672) has the molecular formula C9H6F3IO2 and a molecular weight of 330.04 g/mol. Its IUPAC name is 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
PubChem CID170909672
Molecular FormulaC9H6F3IO2
Molecular Weight330.04 g/mol
Exact Mass329.94
IUPAC Name1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3IO2/c1-5(14)6-2-3-7(13)8(4-6)15-9(10,11)12/h2-4H,1H3
InChIKeyUWTZRVILWLZHRM-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
1-[2-chloro-6-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 171006044
1-iodo-4-methoxy-2-(trifluoromethoxy)benzene
CID 53415973
1-[4-(hydroxymethoxy)-3-iodophenyl]ethanone
CID 57071354
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
CID 171009086
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone
CID 71712775
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041

Frequently Asked Questions

What is the IUPAC name of 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone (CID 170909672) is 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(I)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is UWTZRVILWLZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO2/c1-5(14)6-2-3-7(13)8(4-6)15-9(10,11)12/h2-4H,1H3.
What are the key properties of 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone?
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 330.04 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170909672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).