1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene

C10H10BrF3O2 — CID 53403266

IUPAC1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C10H10BrF3O2/c1-15-9(16-2)7-5-6(10(12,13)14)3-4-8(7)11/h3-5,9H,1-2H3
InChIKeySISRCXMRMFMKFT-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.76
Rot. Bonds3

About 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene

1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 53403266) has the molecular formula C10H10BrF3O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID53403266
Molecular FormulaC10H10BrF3O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C10H10BrF3O2/c1-15-9(16-2)7-5-6(10(12,13)14)3-4-8(7)11/h3-5,9H,1-2H3
InChIKeySISRCXMRMFMKFT-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene (CID 53403266) is 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene is COC(OC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is SISRCXMRMFMKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2/c1-15-9(16-2)7-5-6(10(12,13)14)3-4-8(7)11/h3-5,9H,1-2H3.
What are the key properties of 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 299.09 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 53403266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).