methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate

C10H7BrF2O4 — CID 18989164

IUPACmethyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1CBr)OC(F)(F)O2
InChIInChI=1S/C10H7BrF2O4/c1-15-9(14)5-2-3-7-8(6(5)4-11)17-10(12,13)16-7/h2-3H,4H2,1H3
InChIKeyNXXLXCSKDJNVHZ-UHFFFAOYSA-N
MW309.06 g/mol
LogP2.69
Rot. Bonds2

About methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate

methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 18989164) has the molecular formula C10H7BrF2O4 and a molecular weight of 309.06 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID18989164
Molecular FormulaC10H7BrF2O4
Molecular Weight309.06 g/mol
Exact Mass307.95
IUPAC Namemethyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1CBr)OC(F)(F)O2
InChIInChI=1S/C10H7BrF2O4/c1-15-9(14)5-2-3-7-8(6(5)4-11)17-10(12,13)16-7/h2-3H,4H2,1H3
InChIKeyNXXLXCSKDJNVHZ-UHFFFAOYSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 14276361
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
CID 154169130
methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate
CID 162763910
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 3-acetyloxy-2-(bromomethyl)benzoate
CID 67335171
methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
CID 169024423
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate (CID 18989164) is methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate is COC(=O)c1ccc2c(c1CBr)OC(F)(F)O2.
What is the InChIKey of methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is NXXLXCSKDJNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4/c1-15-9(14)5-2-3-7-8(6(5)4-11)17-10(12,13)16-7/h2-3H,4H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 309.06 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18989164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).