2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene

C8H4Br2F3I — CID 171002696

IUPAC2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(I)ccc(CBr)c1Br
InChIInChI=1S/C8H4Br2F3I/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3H2
InChIKeyVHUBKTLRVNFCPB-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.97
Rot. Bonds1

About 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene

2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene (PubChem CID 171002696) has the molecular formula C8H4Br2F3I and a molecular weight of 443.83 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
PubChem CID171002696
Molecular FormulaC8H4Br2F3I
Molecular Weight443.83 g/mol
Exact Mass441.77
IUPAC Name2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(I)ccc(CBr)c1Br
InChIInChI=1S/C8H4Br2F3I/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3H2
InChIKeyVHUBKTLRVNFCPB-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.97
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

2-bromo-1-(bromomethyl)-3-fluoro-4-iodobenzene
CID 98041507
2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002749
2-bromo-4-iodo-3-(trifluoromethyl)benzamide
CID 171002470
3-bromo-6-(bromomethyl)-2-(trifluoromethyl)aniline
CID 119024913
[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
CID 171019356
3-bromo-4-iodo-2-(trifluoromethyl)aniline
CID 130699155
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
6-(bromomethyl)-3-fluoro-2-(trifluoromethyl)aniline
CID 131115755
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene (CID 171002696) is 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene is FC(F)(F)c1c(I)ccc(CBr)c1Br.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene?
The InChIKey is VHUBKTLRVNFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F3I/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3H2.
What are the key properties of 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene?
2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene has a molecular weight of 443.83 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171002696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).