methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate

C12H13BrF2O3 — CID 134649375

IUPACmethyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCCBr)cc(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O3/c1-17-11(16)9-5-8(3-2-4-13)6-10(7-9)18-12(14)15/h5-7,12H,2-4H2,1H3
InChIKeyVRMRTEPYUPQZBQ-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate

methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate (PubChem CID 134649375) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
PubChem CID134649375
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Namemethyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCCBr)cc(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O3/c1-17-11(16)9-5-8(3-2-4-13)6-10(7-9)18-12(14)15/h5-7,12H,2-4H2,1H3
InChIKeyVRMRTEPYUPQZBQ-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
CID 134649366
methyl 3-(3-bromopropyl)-5-chlorobenzoate
CID 134649009
1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene
CID 118802011
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
dimethyl 5-[[4-(difluoromethoxy)benzoyl]amino]benzene-1,3-dicarboxylate
CID 2682917
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
5-(3-bromopropyl)-2-(difluoromethoxy)-1,3-difluorobenzene
CID 22913855

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate (CID 134649375) is methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate is COC(=O)c1cc(CCCBr)cc(OC(F)F)c1.
What is the InChIKey of methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The InChIKey is VRMRTEPYUPQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-17-11(16)9-5-8(3-2-4-13)6-10(7-9)18-12(14)15/h5-7,12H,2-4H2,1H3.
What are the key properties of methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate has a molecular weight of 323.13 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 134649375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).