1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone

C10H6F5IO2 — CID 171032142

IUPAC1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(I)c(C(F)(F)F)c1OC(F)F
InChIInChI=1S/C10H6F5IO2/c1-4(17)5-2-3-6(16)7(10(13,14)15)8(5)18-9(11)12/h2-3,9H,1H3
InChIKeyTYBWRLLDYCFEMN-UHFFFAOYSA-N
MW380.05 g/mol
LogP4.11
Rot. Bonds3

About 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone

1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171032142) has the molecular formula C10H6F5IO2 and a molecular weight of 380.05 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171032142
Molecular FormulaC10H6F5IO2
Molecular Weight380.05 g/mol
Exact Mass379.93
IUPAC Name1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(I)c(C(F)(F)F)c1OC(F)F
InChIInChI=1S/C10H6F5IO2/c1-4(17)5-2-3-6(16)7(10(13,14)15)8(5)18-9(11)12/h2-3,9H,1H3
InChIKeyTYBWRLLDYCFEMN-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.05
LogP ≤ 54.11
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-[4-amino-3-(difluoromethoxy)-2-(trifluoromethyl)phenyl]ethanone
CID 171028256
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
1-[2-(difluoromethoxy)-6-iodo-3-methylphenyl]ethanone
CID 131616291
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171032155
1-(difluoromethoxy)-4-iodo-2,3-bis(trifluoromethyl)benzene
CID 134638325
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
CID 131597785
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone (CID 171032142) is 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(I)c(C(F)(F)F)c1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is TYBWRLLDYCFEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5IO2/c1-4(17)5-2-3-6(16)7(10(13,14)15)8(5)18-9(11)12/h2-3,9H,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone?
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 380.05 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171032142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).