1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene

C12H10Br2F6O — CID 102722973

IUPAC1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
SMILESCC(CBr)(OC(C(F)(F)F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H10Br2F6O/c1-10(6-13,7-4-2-3-5-8(7)14)21-9(11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3
InChIKeySQGSUCAUCVXVPL-UHFFFAOYSA-N
MW444.01 g/mol
LogP5.57
Rot. Bonds4

About 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene

1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene (PubChem CID 102722973) has the molecular formula C12H10Br2F6O and a molecular weight of 444.01 g/mol. Its IUPAC name is 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
PubChem CID102722973
Molecular FormulaC12H10Br2F6O
Molecular Weight444.01 g/mol
Exact Mass441.90
IUPAC Name1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
SMILESCC(CBr)(OC(C(F)(F)F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H10Br2F6O/c1-10(6-13,7-4-2-3-5-8(7)14)21-9(11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3
InChIKeySQGSUCAUCVXVPL-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.01
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene (CID 102722973) is 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene is CC(CBr)(OC(C(F)(F)F)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene?
The InChIKey is SQGSUCAUCVXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F6O/c1-10(6-13,7-4-2-3-5-8(7)14)21-9(11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3.
What are the key properties of 1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene?
1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene has a molecular weight of 444.01 g/mol, XLogP of 5.57, 4 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene is sourced from PubChem (CID 102722973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).