4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H10BrFO2 — CID 154444888

IUPAC4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(CBr)C=CC1C(=O)O
InChIInChI=1S/C9H10BrFO2/c1-9(11)4-6(5-10)2-3-7(9)8(12)13/h2-4,7H,5H2,1H3,(H,12,13)
InChIKeyCJHLQLNUAYXPRA-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.31
Rot. Bonds2

About 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154444888) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154444888
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(CBr)C=CC1C(=O)O
InChIInChI=1S/C9H10BrFO2/c1-9(11)4-6(5-10)2-3-7(9)8(12)13/h2-4,7H,5H2,1H3,(H,12,13)
InChIKeyCJHLQLNUAYXPRA-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.31
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 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 154444888) is 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(F)C=C(CBr)C=CC1C(=O)O.
What is the InChIKey of 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CJHLQLNUAYXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-9(11)4-6(5-10)2-3-7(9)8(12)13/h2-4,7H,5H2,1H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 249.08 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154444888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).