ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate

C13H15BrF2O2 — CID 134641310

IUPACethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1C(F)F
InChIInChI=1S/C13H15BrF2O2/c1-2-18-13(17)10-6-5-9(4-3-7-14)8-11(10)12(15)16/h5-6,8,12H,2-4,7H2,1H3
InChIKeyUTHVNHWGKBOKEK-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.13
Rot. Bonds6

About ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate

ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate (PubChem CID 134641310) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
PubChem CID134641310
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Nameethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1C(F)F
InChIInChI=1S/C13H15BrF2O2/c1-2-18-13(17)10-6-5-9(4-3-7-14)8-11(10)12(15)16/h5-6,8,12H,2-4,7H2,1H3
InChIKeyUTHVNHWGKBOKEK-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 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate?
The IUPAC name of ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate (CID 134641310) is ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate is CCOC(=O)c1ccc(CCCBr)cc1C(F)F.
What is the InChIKey of ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate?
The InChIKey is UTHVNHWGKBOKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-2-18-13(17)10-6-5-9(4-3-7-14)8-11(10)12(15)16/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate?
ethyl 4-(3-bromopropyl)-2-(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 4-(3-bromopropyl)-2-(difluoromethyl)benzoate is sourced from PubChem (CID 134641310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).