2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene

C9H6BrF5O2 — CID 170997723

IUPAC2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
SMILESFC(F)Oc1ccc(OC(F)(F)F)c(CBr)c1
InChIInChI=1S/C9H6BrF5O2/c10-4-5-3-6(16-8(11)12)1-2-7(5)17-9(13,14)15/h1-3,8H,4H2
InChIKeyQURIYDNYMLAYRG-UHFFFAOYSA-N
MW321.04 g/mol
LogP4.08
Rot. Bonds4

About 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene

2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene (PubChem CID 170997723) has the molecular formula C9H6BrF5O2 and a molecular weight of 321.04 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
PubChem CID170997723
Molecular FormulaC9H6BrF5O2
Molecular Weight321.04 g/mol
Exact Mass319.95
IUPAC Name2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
SMILESFC(F)Oc1ccc(OC(F)(F)F)c(CBr)c1
InChIInChI=1S/C9H6BrF5O2/c10-4-5-3-6(16-8(11)12)1-2-7(5)17-9(13,14)15/h1-3,8H,4H2
InChIKeyQURIYDNYMLAYRG-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene 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

ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
4-(difluoromethoxy)-2-(difluoromethyl)-1-(trifluoromethoxy)benzene
CID 170998726
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018232
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
CID 91000762
1-(difluoromethoxy)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170836985
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene (CID 170997723) is 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene is FC(F)Oc1ccc(OC(F)(F)F)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene?
The InChIKey is QURIYDNYMLAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O2/c10-4-5-3-6(16-8(11)12)1-2-7(5)17-9(13,14)15/h1-3,8H,4H2.
What are the key properties of 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene?
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene has a molecular weight of 321.04 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 170997723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).