3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid

C7H4BrF3O2 — CID 141005413

IUPAC3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(Br)C(F)=C(F)C1
InChIInChI=1S/C7H4BrF3O2/c8-3-1-7(11,6(12)13)2-4(9)5(3)10/h1H,2H2,(H,12,13)
InChIKeyUEYPASLAVRJWJE-UHFFFAOYSA-N
MW257.00 g/mol
LogP2.61
Rot. Bonds1

About 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid

3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141005413) has the molecular formula C7H4BrF3O2 and a molecular weight of 257.00 g/mol. Its IUPAC name is 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141005413
Molecular FormulaC7H4BrF3O2
Molecular Weight257.00 g/mol
Exact Mass255.93
IUPAC Name3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(Br)C(F)=C(F)C1
InChIInChI=1S/C7H4BrF3O2/c8-3-1-7(11,6(12)13)2-4(9)5(3)10/h1H,2H2,(H,12,13)
InChIKeyUEYPASLAVRJWJE-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.00
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid (CID 141005413) is 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(F)C=C(Br)C(F)=C(F)C1.
What is the InChIKey of 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UEYPASLAVRJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3O2/c8-3-1-7(11,6(12)13)2-4(9)5(3)10/h1H,2H2,(H,12,13).
What are the key properties of 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 257.00 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).