1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane

C16H20BrF3O — CID 65010543

IUPAC1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
SMILESFC(F)(F)c1ccccc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C16H20BrF3O/c17-11-15(9-5-1-2-6-10-15)12-21-14-8-4-3-7-13(14)16(18,19)20/h3-4,7-8H,1-2,5-6,9-12H2
InChIKeyZTPHIVJAEJRLOM-UHFFFAOYSA-N
MW365.23 g/mol
LogP5.82
Rot. Bonds4

About 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane

1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane (PubChem CID 65010543) has the molecular formula C16H20BrF3O and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
PubChem CID65010543
Molecular FormulaC16H20BrF3O
Molecular Weight365.23 g/mol
Exact Mass364.06
IUPAC Name1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
SMILESFC(F)(F)c1ccccc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C16H20BrF3O/c17-11-15(9-5-1-2-6-10-15)12-21-14-8-4-3-7-13(14)16(18,19)20/h3-4,7-8H,1-2,5-6,9-12H2
InChIKeyZTPHIVJAEJRLOM-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 55.82
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)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane (CID 65010543) is 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane is FC(F)(F)c1ccccc1OCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane?
The InChIKey is ZTPHIVJAEJRLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3O/c17-11-15(9-5-1-2-6-10-15)12-21-14-8-4-3-7-13(14)16(18,19)20/h3-4,7-8H,1-2,5-6,9-12H2.
What are the key properties of 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane?
1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane has a molecular weight of 365.23 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane is sourced from PubChem (CID 65010543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).