5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C9H10BrFO2 — CID 175471571

IUPAC5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(CBr)CC(C(=O)O)=CC=C1F
InChIInChI=1S/C9H10BrFO2/c1-9(5-10)4-6(8(12)13)2-3-7(9)11/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyYOFYDSDGJGHFAO-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.66
Rot. Bonds2

About 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 175471571) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID175471571
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(CBr)CC(C(=O)O)=CC=C1F
InChIInChI=1S/C9H10BrFO2/c1-9(5-10)4-6(8(12)13)2-3-7(9)11/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyYOFYDSDGJGHFAO-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 175471571) is 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(CBr)CC(C(=O)O)=CC=C1F.
What is the InChIKey of 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is YOFYDSDGJGHFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-9(5-10)4-6(8(12)13)2-3-7(9)11/h2-3H,4-5H2,1H3,(H,12,13).
What are the key properties of 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 249.08 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 175471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).