6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid

C10H9BrF4O3 — CID 175287930

IUPAC6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC1(Br)C=CC(F)=CC1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H9BrF4O3/c1-5(10(13,14)15)18-9(11)3-2-6(12)4-7(9)8(16)17/h2-5,7H,1H3,(H,16,17)
InChIKeyJWOZHWZZDMMPAJ-UHFFFAOYSA-N
MW333.08 g/mol
LogP3.17
Rot. Bonds3

About 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid

6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175287930) has the molecular formula C10H9BrF4O3 and a molecular weight of 333.08 g/mol. Its IUPAC name is 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175287930
Molecular FormulaC10H9BrF4O3
Molecular Weight333.08 g/mol
Exact Mass331.97
IUPAC Name6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC1(Br)C=CC(F)=CC1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H9BrF4O3/c1-5(10(13,14)15)18-9(11)3-2-6(12)4-7(9)8(16)17/h2-5,7H,1H3,(H,16,17)
InChIKeyJWOZHWZZDMMPAJ-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.08
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 175287930) is 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid is CC(OC1(Br)C=CC(F)=CC1C(=O)O)C(F)(F)F.
What is the InChIKey of 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JWOZHWZZDMMPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O3/c1-5(10(13,14)15)18-9(11)3-2-6(12)4-7(9)8(16)17/h2-5,7H,1H3,(H,16,17).
What are the key properties of 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 333.08 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175287930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).