methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate

C9H9BrF2O2 — CID 152838690

IUPACmethyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC(F)=C(F)C=C1CBr
InChIInChI=1S/C9H9BrF2O2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2,6H,3-4H2,1H3
InChIKeySYFKVXJENMUERI-UHFFFAOYSA-N
MW267.07 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate

methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 152838690) has the molecular formula C9H9BrF2O2 and a molecular weight of 267.07 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID152838690
Molecular FormulaC9H9BrF2O2
Molecular Weight267.07 g/mol
Exact Mass265.98
IUPAC Namemethyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC(F)=C(F)C=C1CBr
InChIInChI=1S/C9H9BrF2O2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2,6H,3-4H2,1H3
InChIKeySYFKVXJENMUERI-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 52.65
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 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate (CID 152838690) is methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC(F)=C(F)C=C1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SYFKVXJENMUERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2,6H,3-4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate?
methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 267.07 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 152838690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).