(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid

C9H8BrF3O2 — CID 163748548

IUPAC(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=CC(C(F)(F)F)=CC1Br
InChIInChI=1S/C9H8BrF3O2/c1-4-6(8(14)15)2-5(3-7(4)10)9(11,12)13/h2-4,7H,1H3,(H,14,15)/t4-,7?/m0/s1
InChIKeyLNZLVJHHOJGQND-LRYVRFSDSA-N
MW285.06 g/mol
LogP2.90
Rot. Bonds1

About (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid

(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163748548) has the molecular formula C9H8BrF3O2 and a molecular weight of 285.06 g/mol. Its IUPAC name is (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID163748548
Molecular FormulaC9H8BrF3O2
Molecular Weight285.06 g/mol
Exact Mass283.97
IUPAC Name(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=CC(C(F)(F)F)=CC1Br
InChIInChI=1S/C9H8BrF3O2/c1-4-6(8(14)15)2-5(3-7(4)10)9(11,12)13/h2-4,7H,1H3,(H,14,15)/t4-,7?/m0/s1
InChIKeyLNZLVJHHOJGQND-LRYVRFSDSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.90
H-Bond Donors ≤ 51
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 (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 163748548) is (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid is C[C@H]1C(C(=O)O)=CC(C(F)(F)F)=CC1Br.
What is the InChIKey of (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is LNZLVJHHOJGQND-LRYVRFSDSA-N. The full InChI is InChI=1S/C9H8BrF3O2/c1-4-6(8(14)15)2-5(3-7(4)10)9(11,12)13/h2-4,7H,1H3,(H,14,15)/t4-,7?/m0/s1.
What are the key properties of (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
(6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 285.06 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-bromo-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).