1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone

C15H12F2INO — CID 23526715

IUPAC1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
SMILESCC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C15H12F2INO/c1-8-7-10(18)3-6-13(8)19-15-11(9(2)20)4-5-12(16)14(15)17/h3-7,19H,1-2H3
InChIKeyPSKYZVRITWBLPU-UHFFFAOYSA-N
MW387.17 g/mol
LogP4.82
Rot. Bonds3

About 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone

1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone (PubChem CID 23526715) has the molecular formula C15H12F2INO and a molecular weight of 387.17 g/mol. Its IUPAC name is 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
PubChem CID23526715
Molecular FormulaC15H12F2INO
Molecular Weight387.17 g/mol
Exact Mass386.99
IUPAC Name1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
SMILESCC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C15H12F2INO/c1-8-7-10(18)3-6-13(8)19-15-11(9(2)20)4-5-12(16)14(15)17/h3-7,19H,1-2H3
InChIKeyPSKYZVRITWBLPU-UHFFFAOYSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108958
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
CID 89374397
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
CID 18614560
2-fluoro-N-(4-iodo-2-methylphenyl)-5-methylbenzamide
CID 55083380
2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
CID 141030563
3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 87903696
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone?
The IUPAC name of 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone (CID 23526715) is 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone?
The canonical SMILES for 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone is CC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C.
What is the InChIKey of 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone?
The InChIKey is PSKYZVRITWBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2INO/c1-8-7-10(18)3-6-13(8)19-15-11(9(2)20)4-5-12(16)14(15)17/h3-7,19H,1-2H3.
What are the key properties of 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone?
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone has a molecular weight of 387.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone is sourced from PubChem (CID 23526715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).