1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene

C9H4BrF6I — CID 134638408

IUPAC1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(CBr)cc1C(F)(F)F
InChIInChI=1S/C9H4BrF6I/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2H,3H2
InChIKeyQWRPEYCKEVWELK-UHFFFAOYSA-N
MW432.93 g/mol
LogP5.22
Rot. Bonds1

About 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene

1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene (PubChem CID 134638408) has the molecular formula C9H4BrF6I and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
PubChem CID134638408
Molecular FormulaC9H4BrF6I
Molecular Weight432.93 g/mol
Exact Mass431.84
IUPAC Name1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(CBr)cc1C(F)(F)F
InChIInChI=1S/C9H4BrF6I/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2H,3H2
InChIKeyQWRPEYCKEVWELK-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
CID 118851209
5-(bromomethyl)-2-(difluoromethyl)-6-iodo-3-(trifluoromethyl)pyridine
CID 130087042
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine
CID 171019851
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene (CID 134638408) is 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(I)c(CBr)cc1C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene?
The InChIKey is QWRPEYCKEVWELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6I/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2H,3H2.
What are the key properties of 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene?
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene has a molecular weight of 432.93 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134638408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).