1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene

C9H8BrF3O — CID 46737579

IUPAC1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O/c1-14-8-3-6(5-10)2-7(4-8)9(11,12)13/h2-4H,5H2,1H3
InChIKeyHUXGOSMQAOCVGE-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.61
Rot. Bonds2

About 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene

1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene (PubChem CID 46737579) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene
PubChem CID46737579
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O/c1-14-8-3-6(5-10)2-7(4-8)9(11,12)13/h2-4H,5H2,1H3
InChIKeyHUXGOSMQAOCVGE-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene (CID 46737579) is 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene is COc1cc(CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene?
The InChIKey is HUXGOSMQAOCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-14-8-3-6(5-10)2-7(4-8)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene?
1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene has a molecular weight of 269.06 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene is sourced from PubChem (CID 46737579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).