methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate

C12H13BrF2O3 — CID 134649446

IUPACmethyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(CCCBr)cccc1OC(F)F
InChIInChI=1S/C12H13BrF2O3/c1-17-11(16)10-8(5-3-7-13)4-2-6-9(10)18-12(14)15/h2,4,6,12H,3,5,7H2,1H3
InChIKeyZUYONFCDGBSCAO-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate

methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate (PubChem CID 134649446) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
PubChem CID134649446
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Namemethyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(CCCBr)cccc1OC(F)F
InChIInChI=1S/C12H13BrF2O3/c1-17-11(16)10-8(5-3-7-13)4-2-6-9(10)18-12(14)15/h2,4,6,12H,3,5,7H2,1H3
InChIKeyZUYONFCDGBSCAO-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 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
CID 118842066
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate (CID 134649446) is methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate is COC(=O)c1c(CCCBr)cccc1OC(F)F.
What is the InChIKey of methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate?
The InChIKey is ZUYONFCDGBSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-17-11(16)10-8(5-3-7-13)4-2-6-9(10)18-12(14)15/h2,4,6,12H,3,5,7H2,1H3.
What are the key properties of methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate?
methyl 2-(3-bromopropyl)-6-(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 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate is sourced from PubChem (CID 134649446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).