(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C10H2Br4F6O3 — CID 167333620

IUPAC(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(Oc1c(Br)cc(Br)c(Br)c1Br)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2Br4F6O3/c11-2-1-3(12)6(5(14)4(2)13)23-7(21)8(22,9(15,16)17)10(18,19)20/h1,22H
InChIKeyHLKIYKISHXKJIQ-UHFFFAOYSA-N
MW603.73 g/mol
LogP5.50
Rot. Bonds2

About (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 167333620) has the molecular formula C10H2Br4F6O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID167333620
Molecular FormulaC10H2Br4F6O3
Molecular Weight603.73 g/mol
Exact Mass599.66
IUPAC Name(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(Oc1c(Br)cc(Br)c(Br)c1Br)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2Br4F6O3/c11-2-1-3(12)6(5(14)4(2)13)23-7(21)8(22,9(15,16)17)10(18,19)20/h1,22H
InChIKeyHLKIYKISHXKJIQ-UHFFFAOYSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 167333620) is (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is O=C(Oc1c(Br)cc(Br)c(Br)c1Br)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is HLKIYKISHXKJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Br4F6O3/c11-2-1-3(12)6(5(14)4(2)13)23-7(21)8(22,9(15,16)17)10(18,19)20/h1,22H.
What are the key properties of (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
(2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 603.73 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrabromophenyl) 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 167333620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).