1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone

C9H6ClF2IO — CID 171009758

IUPAC1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(C(F)F)c1I
InChIInChI=1S/C9H6ClF2IO/c1-4(14)6-2-5(10)3-7(8(6)13)9(11)12/h2-3,9H,1H3
InChIKeyWOAAOYZRVXAUPO-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.08
Rot. Bonds2

About 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone

1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone (PubChem CID 171009758) has the molecular formula C9H6ClF2IO and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
PubChem CID171009758
Molecular FormulaC9H6ClF2IO
Molecular Weight330.50 g/mol
Exact Mass329.91
IUPAC Name1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(C(F)F)c1I
InChIInChI=1S/C9H6ClF2IO/c1-4(14)6-2-5(10)3-7(8(6)13)9(11)12/h2-3,9H,1H3
InChIKeyWOAAOYZRVXAUPO-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.08
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

3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629568
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
1-(5-chloro-2-iodo-3-methylphenyl)ethanone
CID 171003749
5-chloro-1-(difluoromethyl)-2-iodo-3-methylbenzene
CID 171003499
1-[4-chloro-2-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 171007258
1-[2-chloro-3-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 171007175
1-[4-chloro-5-(difluoromethoxy)-2-(difluoromethyl)phenyl]ethanone
CID 171006158
1-[3-(difluoromethoxy)-5-(difluoromethyl)-2-iodophenyl]ethanone
CID 171031583
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
CID 131547407
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
CID 131590701

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone (CID 171009758) is 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone is CC(=O)c1cc(Cl)cc(C(F)F)c1I.
What is the InChIKey of 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone?
The InChIKey is WOAAOYZRVXAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2IO/c1-4(14)6-2-5(10)3-7(8(6)13)9(11)12/h2-3,9H,1H3.
What are the key properties of 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone?
1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone has a molecular weight of 330.50 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone is sourced from PubChem (CID 171009758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).