1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene

C14H8Br2ClF3O — CID 13090782

IUPAC1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccc(Oc2ccc(Br)c(CBr)c2)c(Cl)c1
InChIInChI=1S/C14H8Br2ClF3O/c15-7-8-5-10(2-3-11(8)16)21-13-4-1-9(6-12(13)17)14(18,19)20/h1-6H,7H2
InChIKeyZYIVRTLSKMHXRJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.81
Rot. Bonds3

About 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene

1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene (PubChem CID 13090782) has the molecular formula C14H8Br2ClF3O and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
PubChem CID13090782
Molecular FormulaC14H8Br2ClF3O
Molecular Weight444.47 g/mol
Exact Mass441.86
IUPAC Name1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccc(Oc2ccc(Br)c(CBr)c2)c(Cl)c1
InChIInChI=1S/C14H8Br2ClF3O/c15-7-8-5-10(2-3-11(8)16)21-13-4-1-9(6-12(13)17)14(18,19)20/h1-6H,7H2
InChIKeyZYIVRTLSKMHXRJ-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.81
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-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene (CID 13090782) is 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene is FC(F)(F)c1ccc(Oc2ccc(Br)c(CBr)c2)c(Cl)c1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is ZYIVRTLSKMHXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2ClF3O/c15-7-8-5-10(2-3-11(8)16)21-13-4-1-9(6-12(13)17)14(18,19)20/h1-6H,7H2.
What are the key properties of 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene?
1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 444.47 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 13090782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).