methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate

C9H10BrFO2 — CID 130418219

IUPACmethyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)C(CBr)C=C1
InChIInChI=1S/C9H10BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,7-8H,5H2,1H3
InChIKeyFKNZRAFSLDLQCH-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.00
Rot. Bonds2

About methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate

methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 130418219) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate
PubChem CID130418219
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Namemethyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)C(CBr)C=C1
InChIInChI=1S/C9H10BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,7-8H,5H2,1H3
InChIKeyFKNZRAFSLDLQCH-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate (CID 130418219) is methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(F)C(CBr)C=C1.
What is the InChIKey of methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is FKNZRAFSLDLQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,7-8H,5H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate?
methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 249.08 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-fluorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 130418219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).