2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene

C10H9BrClF3O2 — CID 106705221

IUPAC2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFC(F)(F)COCOc1ccc(Cl)cc1CBr
InChIInChI=1S/C10H9BrClF3O2/c11-4-7-3-8(12)1-2-9(7)17-6-16-5-10(13,14)15/h1-3H,4-6H2
InChIKeyMQWSSQWXKOKCEF-UHFFFAOYSA-N
MW333.53 g/mol
LogP4.15
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene

2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 106705221) has the molecular formula C10H9BrClF3O2 and a molecular weight of 333.53 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID106705221
Molecular FormulaC10H9BrClF3O2
Molecular Weight333.53 g/mol
Exact Mass331.94
IUPAC Name2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFC(F)(F)COCOc1ccc(Cl)cc1CBr
InChIInChI=1S/C10H9BrClF3O2/c11-4-7-3-8(12)1-2-9(7)17-6-16-5-10(13,14)15/h1-3H,4-6H2
InChIKeyMQWSSQWXKOKCEF-UHFFFAOYSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoethyl)-4-chloro-1-(2,2,2-trifluoroethoxy)benzene
CID 135154916
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 89437014
1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
CID 89437755
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2,4,5-trifluorobenzene
CID 89437055
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 107691406
2-chloro-4-(chloromethyl)-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705244
2-(bromomethyl)-1-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorobenzene
CID 107698978

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene (CID 106705221) is 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene is FC(F)(F)COCOc1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is MQWSSQWXKOKCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF3O2/c11-4-7-3-8(12)1-2-9(7)17-6-16-5-10(13,14)15/h1-3H,4-6H2.
What are the key properties of 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 333.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 106705221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).