2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene

C16H12BrF3IN — CID 174883127

IUPAC2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene
SMILESCc1cccc(C)c1I.N#Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N.C8H9I/c9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-6-4-3-5-7(2)8(6)9/h1-3H;3-5H,1-2H3
InChIKeyNIGBEANGSKRDQJ-UHFFFAOYSA-N
MW482.08 g/mol
LogP6.25
Rot. Bonds

About 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene

2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene (PubChem CID 174883127) has the molecular formula C16H12BrF3IN and a molecular weight of 482.08 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene
PubChem CID174883127
Molecular FormulaC16H12BrF3IN
Molecular Weight482.08 g/mol
Exact Mass480.91
IUPAC Name2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene
SMILESCc1cccc(C)c1I.N#Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N.C8H9I/c9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-6-4-3-5-7(2)8(6)9/h1-3H;3-5H,1-2H3
InChIKeyNIGBEANGSKRDQJ-UHFFFAOYSA-N
XLogP6.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.08
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene (CID 174883127) is 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene is Cc1cccc(C)c1I.N#Cc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene?
The InChIKey is NIGBEANGSKRDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3N.C8H9I/c9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-6-4-3-5-7(2)8(6)9/h1-3H;3-5H,1-2H3.
What are the key properties of 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene?
2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene has a molecular weight of 482.08 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene is sourced from PubChem (CID 174883127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).