1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone

C9H6BrF2IO — CID 131547407

IUPAC1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)F)cc1Br
InChIInChI=1S/C9H6BrF2IO/c1-4(14)5-3-8(13)6(9(11)12)2-7(5)10/h2-3,9H,1H3
InChIKeyIBECLYPBDIACHB-UHFFFAOYSA-N
MW374.95 g/mol
LogP4.19
Rot. Bonds2

About 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone

1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone (PubChem CID 131547407) has the molecular formula C9H6BrF2IO and a molecular weight of 374.95 g/mol. Its IUPAC name is 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
PubChem CID131547407
Molecular FormulaC9H6BrF2IO
Molecular Weight374.95 g/mol
Exact Mass373.86
IUPAC Name1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)F)cc1Br
InChIInChI=1S/C9H6BrF2IO/c1-4(14)5-3-8(13)6(9(11)12)2-7(5)10/h2-3,9H,1H3
InChIKeyIBECLYPBDIACHB-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.95
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832
1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
CID 131328103
1-bromo-5-(difluoromethyl)-4-iodo-2-methylbenzene
CID 171033406
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate
CID 59164445
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
1-[2,3-dibromo-4-(difluoromethyl)phenyl]ethanone
CID 171010271

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone (CID 131547407) is 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone is CC(=O)c1cc(I)c(C(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone?
The InChIKey is IBECLYPBDIACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2IO/c1-4(14)5-3-8(13)6(9(11)12)2-7(5)10/h2-3,9H,1H3.
What are the key properties of 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone?
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone has a molecular weight of 374.95 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone is sourced from PubChem (CID 131547407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).