1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene

C12H5BrF3I — CID 141175121

IUPAC1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene
SMILESFc1c(F)c(-c2ccccc2)c(I)c(F)c1Br
InChIInChI=1S/C12H5BrF3I/c13-8-10(15)9(14)7(12(17)11(8)16)6-4-2-1-3-5-6/h1-5H
InChIKeyBLFAWCCNAPDIDB-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.14
Rot. Bonds1

About 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene

1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene (PubChem CID 141175121) has the molecular formula C12H5BrF3I and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene.

Molecular Properties

Compound Name1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene
PubChem CID141175121
Molecular FormulaC12H5BrF3I
Molecular Weight412.97 g/mol
Exact Mass411.86
IUPAC Name1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene
SMILESFc1c(F)c(-c2ccccc2)c(I)c(F)c1Br
InChIInChI=1S/C12H5BrF3I/c13-8-10(15)9(14)7(12(17)11(8)16)6-4-2-1-3-5-6/h1-5H
InChIKeyBLFAWCCNAPDIDB-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.14
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'}

Analyze 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 142461684
CID 142461684
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
1-bromo-2,3,4,6-tetrafluoro-5-iodobenzene
CID 13027703
2-bromo-3-iodo-1,4-diphenylbenzene
CID 167285519
1-bromo-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
CID 4282953
CID 87457293
CID 87457293
1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
CID 121333824
9-iodo-10-phenylanthracene
CID 14958373
1,2,3,4-tetrafluoro-5,6,7,8-tetraphenylnaphthalene
CID 24827241
1,2,3-trichloro-5-fluoro-4,6-diphenylbenzene
CID 175475336
2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
CID 142508203
4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole
CID 170016840

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene?
The IUPAC name of 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene (CID 141175121) is 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene.
What is the SMILES notation for 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene?
The canonical SMILES for 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene is Fc1c(F)c(-c2ccccc2)c(I)c(F)c1Br.
What is the InChIKey of 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene?
The InChIKey is BLFAWCCNAPDIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3I/c13-8-10(15)9(14)7(12(17)11(8)16)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene?
1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene has a molecular weight of 412.97 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene is sourced from PubChem (CID 141175121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).