ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate

C13H15BrF2O2 — CID 134644460

IUPACethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCCBr)cccc1C(F)F
InChIInChI=1S/C13H15BrF2O2/c1-2-18-13(17)11-9(6-4-8-14)5-3-7-10(11)12(15)16/h3,5,7,12H,2,4,6,8H2,1H3
InChIKeyGKELGGVHFNCAQT-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate

ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate (PubChem CID 134644460) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
PubChem CID134644460
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Nameethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCCBr)cccc1C(F)F
InChIInChI=1S/C13H15BrF2O2/c1-2-18-13(17)11-9(6-4-8-14)5-3-7-10(11)12(15)16/h3,5,7,12H,2,4,6,8H2,1H3
InChIKeyGKELGGVHFNCAQT-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
CID 130098237
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate (CID 134644460) is ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate is CCOC(=O)c1c(CCCBr)cccc1C(F)F.
What is the InChIKey of ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate?
The InChIKey is GKELGGVHFNCAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-2-18-13(17)11-9(6-4-8-14)5-3-7-10(11)12(15)16/h3,5,7,12H,2,4,6,8H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate?
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate has a molecular weight of 321.16 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate is sourced from PubChem (CID 134644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).