1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene

C13H9ClFI — CID 172676581

IUPAC1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene
SMILESCc1ccc(-c2cc(Cl)ccc2F)c(I)c1
InChIInChI=1S/C13H9ClFI/c1-8-2-4-10(13(16)6-8)11-7-9(14)3-5-12(11)15/h2-7H,1H3
InChIKeyFDKAKJQMILSTKM-UHFFFAOYSA-N
MW346.57 g/mol
LogP5.06
Rot. Bonds1

About 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene

1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene (PubChem CID 172676581) has the molecular formula C13H9ClFI and a molecular weight of 346.57 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene
PubChem CID172676581
Molecular FormulaC13H9ClFI
Molecular Weight346.57 g/mol
Exact Mass345.94
IUPAC Name1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene
SMILESCc1ccc(-c2cc(Cl)ccc2F)c(I)c1
InChIInChI=1S/C13H9ClFI/c1-8-2-4-10(13(16)6-8)11-7-9(14)3-5-12(11)15/h2-7H,1H3
InChIKeyFDKAKJQMILSTKM-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-2-(2-iodo-4-methylphenyl)-4-methylbenzene
CID 130307947
1,4-bis(4-chloro-2-iodophenyl)-2,5-diiodobenzene
CID 122400325
2-fluoro-1,3-bis(2-fluoro-5-methylphenyl)-5-methylbenzene
CID 13230580
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
4-chloro-2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]benzene;ethane
CID 143948074
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
1-[5-(chloromethyl)-2-fluorophenyl]-2,4-dimethylbenzene
CID 82119039
(2-fluoro-5-methylphenyl) thiohypochlorite
CID 126731681
3-(2,4-dimethylphenyl)-4-fluoroaniline
CID 104781174
2-(2,4-dichlorophenyl)-4-methylphenol
CID 83130752
4-chloro-2-(2,5-dimethylphenyl)phenol
CID 83130826
1-fluoro-2-(2-fluoro-3-methylphenyl)-4-methylbenzene
CID 169173470

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene (CID 172676581) is 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene is Cc1ccc(-c2cc(Cl)ccc2F)c(I)c1.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene?
The InChIKey is FDKAKJQMILSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFI/c1-8-2-4-10(13(16)6-8)11-7-9(14)3-5-12(11)15/h2-7H,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene?
1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene has a molecular weight of 346.57 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-2-iodo-4-methylbenzene is sourced from PubChem (CID 172676581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).