5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene

C11H12BrF3O — CID 43141520

IUPAC5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cc(CBr)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C11H12BrF3O/c1-7-3-9(5-12)4-8(2)10(7)16-6-11(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyGZYIXYDHGHEFSA-UHFFFAOYSA-N
MW297.11 g/mol
LogP4.14
Rot. Bonds3

About 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene

5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 43141520) has the molecular formula C11H12BrF3O and a molecular weight of 297.11 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID43141520
Molecular FormulaC11H12BrF3O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cc(CBr)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C11H12BrF3O/c1-7-3-9(5-12)4-8(2)10(7)16-6-11(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyGZYIXYDHGHEFSA-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
5-(bromomethyl)-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 171016848
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 106705596
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]pyridine
CID 43324541
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
CID 43324538

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene (CID 43141520) is 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene is Cc1cc(CBr)cc(C)c1OCC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is GZYIXYDHGHEFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O/c1-7-3-9(5-12)4-8(2)10(7)16-6-11(13,14)15/h3-4H,5-6H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene?
5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 297.11 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 43141520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).