1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone

C9H7BrFIO — CID 131992624

IUPAC1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone
SMILESCC(=O)c1c(I)cc(F)cc1CBr
InChIInChI=1S/C9H7BrFIO/c1-5(13)9-6(4-10)2-7(11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyZCEIGSPPXWENGN-UHFFFAOYSA-N
MW356.96 g/mol
LogP3.53
Rot. Bonds2

About 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone

1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone (PubChem CID 131992624) has the molecular formula C9H7BrFIO and a molecular weight of 356.96 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone
PubChem CID131992624
Molecular FormulaC9H7BrFIO
Molecular Weight356.96 g/mol
Exact Mass355.87
IUPAC Name1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone
SMILESCC(=O)c1c(I)cc(F)cc1CBr
InChIInChI=1S/C9H7BrFIO/c1-5(13)9-6(4-10)2-7(11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyZCEIGSPPXWENGN-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.96
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-hydroxy-6-iodophenyl)ethanone
CID 171016085
2-bromo-1-(bromomethyl)-5-fluoro-3-iodobenzene
CID 131332707
methyl 2-(bromomethyl)-4-fluoro-6-methoxybenzoate
CID 171017402
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
2-(bromomethyl)-4-fluoro-1-iodobenzene
CID 75412008
bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
CID 139698478
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1-(5-fluoro-2-iodophenyl)propan-2-one
CID 118852730
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
(2-bromo-5-fluoro-3-iodophenyl)methanol
CID 131332719
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
2-acetyl-4-fluoro-6-iodobenzaldehyde
CID 171008976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone?
The IUPAC name of 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone (CID 131992624) is 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone?
The canonical SMILES for 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone is CC(=O)c1c(I)cc(F)cc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone?
The InChIKey is ZCEIGSPPXWENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFIO/c1-5(13)9-6(4-10)2-7(11)3-8(9)12/h2-3H,4H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone?
1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone has a molecular weight of 356.96 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-fluoro-6-iodophenyl]ethanone is sourced from PubChem (CID 131992624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).