1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene

C12H12Br3F3O — CID 106706660

IUPAC1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
SMILESFC(F)(F)COCC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C12H12Br3F3O/c13-5-11(6-14,7-19-8-12(16,17)18)9-3-1-2-4-10(9)15/h1-4H,5-8H2
InChIKeyGVSAQJSEOPFBTJ-UHFFFAOYSA-N
MW468.93 g/mol
LogP5.06
Rot. Bonds6

About 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene

1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene (PubChem CID 106706660) has the molecular formula C12H12Br3F3O and a molecular weight of 468.93 g/mol. Its IUPAC name is 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
PubChem CID106706660
Molecular FormulaC12H12Br3F3O
Molecular Weight468.93 g/mol
Exact Mass465.84
IUPAC Name1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
SMILESFC(F)(F)COCC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C12H12Br3F3O/c13-5-11(6-14,7-19-8-12(16,17)18)9-3-1-2-4-10(9)15/h1-4H,5-8H2
InChIKeyGVSAQJSEOPFBTJ-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 55.06
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

2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
CID 79445713
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
CID 79446247
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
CID 79698481
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
CID 102722973
2-(2-bromophenyl)-2,2-difluoroethanol
CID 91926417
1-bromo-2-(1,1-difluoropropyl)benzene
CID 116841343
1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,3-dichlorobenzene
CID 107310923
1-bromo-2-(trifluoromethyl)benzene;phenol
CID 174917942
1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene
CID 114773899

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene (CID 106706660) is 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene is FC(F)(F)COCC(CBr)(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene?
The InChIKey is GVSAQJSEOPFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3F3O/c13-5-11(6-14,7-19-8-12(16,17)18)9-3-1-2-4-10(9)15/h1-4H,5-8H2.
What are the key properties of 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene?
1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene has a molecular weight of 468.93 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene is sourced from PubChem (CID 106706660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).