1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

C13H3F6I3 — CID 146603757

IUPAC1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(I)c(F)c(F)c(I)c2I)c(F)c1F
InChIInChI=1S/C13H3F6I3/c1-2-5(14)7(16)3(8(17)6(2)15)4-11(20)9(18)10(19)13(22)12(4)21/h1H3
InChIKeyXMUQZMVXOUUQPH-UHFFFAOYSA-N
MW653.87 g/mol
LogP6.31
Rot. Bonds1

About 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (PubChem CID 146603757) has the molecular formula C13H3F6I3 and a molecular weight of 653.87 g/mol. Its IUPAC name is 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
PubChem CID146603757
Molecular FormulaC13H3F6I3
Molecular Weight653.87 g/mol
Exact Mass653.73
IUPAC Name1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(I)c(F)c(F)c(I)c2I)c(F)c1F
InChIInChI=1S/C13H3F6I3/c1-2-5(14)7(16)3(8(17)6(2)15)4-11(20)9(18)10(19)13(22)12(4)21/h1H3
InChIKeyXMUQZMVXOUUQPH-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
1,2,3,4,5,6,8-heptafluoro-7-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]naphthalene
CID 121274455
1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)benzene
CID 122631883
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol
CID 144962072
1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene
CID 175511467
5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
CID 126670543
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-iodophenyl)aniline
CID 130427136
1-[3,5-bis[[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]sulfanyl]phenyl]sulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
CID 155020131
1,2,3,4,5,6,8-heptafluoro-7-methylnaphthalene
CID 3905536
1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
CID 155216101
(2,3,5,6-tetrafluoro-4-methylphenyl)methanamine
CID 11183147
ethane;formaldehyde;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 142404647

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The IUPAC name of 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (CID 146603757) is 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.
What is the SMILES notation for 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The canonical SMILES for 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is Cc1c(F)c(F)c(-c2c(I)c(F)c(F)c(I)c2I)c(F)c1F.
What is the InChIKey of 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The InChIKey is XMUQZMVXOUUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F6I3/c1-2-5(14)7(16)3(8(17)6(2)15)4-11(20)9(18)10(19)13(22)12(4)21/h1H3.
What are the key properties of 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene has a molecular weight of 653.87 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is sourced from PubChem (CID 146603757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).