(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane

C19H15BrF6O — CID 54578516

IUPAC(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc([C@@H]2CC(Br)C[C@H](c3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C19H15BrF6O/c20-15-9-16(11-1-5-13(6-2-11)18(21,22)23)27-17(10-15)12-3-7-14(8-4-12)19(24,25)26/h1-8,15-17H,9-10H2/t15?,16-,17+
InChIKeyZBBANNAWCGFMMJ-ALOPSCKCSA-N
MW453.22 g/mol
LogP7.08
Rot. Bonds2

About (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane

(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane (PubChem CID 54578516) has the molecular formula C19H15BrF6O and a molecular weight of 453.22 g/mol. Its IUPAC name is (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane
PubChem CID54578516
Molecular FormulaC19H15BrF6O
Molecular Weight453.22 g/mol
Exact Mass452.02
IUPAC Name(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc([C@@H]2CC(Br)C[C@H](c3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C19H15BrF6O/c20-15-9-16(11-1-5-13(6-2-11)18(21,22)23)27-17(10-15)12-3-7-14(8-4-12)19(24,25)26/h1-8,15-17H,9-10H2/t15?,16-,17+
InChIKeyZBBANNAWCGFMMJ-ALOPSCKCSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.22
LogP ≤ 57.08
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 (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane (CID 54578516) is (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane is FC(F)(F)c1ccc([C@@H]2CC(Br)C[C@H](c3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane?
The InChIKey is ZBBANNAWCGFMMJ-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H15BrF6O/c20-15-9-16(11-1-5-13(6-2-11)18(21,22)23)27-17(10-15)12-3-7-14(8-4-12)19(24,25)26/h1-8,15-17H,9-10H2/t15?,16-,17+.
What are the key properties of (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane?
(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane has a molecular weight of 453.22 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 54578516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).