methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate

C8H7BrF2O2S — CID 134608498

IUPACmethyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(C(F)F)c1CBr
InChIInChI=1S/C8H7BrF2O2S/c1-13-8(12)5-3-14-6(7(10)11)4(5)2-9/h3,7H,2H2,1H3
InChIKeyQYOZDDRNJMNKME-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.37
Rot. Bonds3

About methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate

methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate (PubChem CID 134608498) has the molecular formula C8H7BrF2O2S and a molecular weight of 285.11 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate
PubChem CID134608498
Molecular FormulaC8H7BrF2O2S
Molecular Weight285.11 g/mol
Exact Mass283.93
IUPAC Namemethyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(C(F)F)c1CBr
InChIInChI=1S/C8H7BrF2O2S/c1-13-8(12)5-3-14-6(7(10)11)4(5)2-9/h3,7H,2H2,1H3
InChIKeyQYOZDDRNJMNKME-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-(difluoromethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate (CID 134608498) is methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate is COC(=O)c1csc(C(F)F)c1CBr.
What is the InChIKey of methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate?
The InChIKey is QYOZDDRNJMNKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O2S/c1-13-8(12)5-3-14-6(7(10)11)4(5)2-9/h3,7H,2H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate?
methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate has a molecular weight of 285.11 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-5-(difluoromethyl)thiophene-3-carboxylate is sourced from PubChem (CID 134608498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).