1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene

C11H10BrF3O — CID 164866860

IUPAC1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene
SMILESC=CCOCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h2-4,6H,1,5,7H2
InChIKeyJEMBXDSTXZPMJD-UHFFFAOYSA-N
MW295.10 g/mol
LogP4.17
Rot. Bonds4

About 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene

1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 164866860) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID164866860
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene
SMILESC=CCOCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h2-4,6H,1,5,7H2
InChIKeyJEMBXDSTXZPMJD-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene (CID 164866860) is 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene is C=CCOCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is JEMBXDSTXZPMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h2-4,6H,1,5,7H2.
What are the key properties of 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene?
1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 295.10 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 164866860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).