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

C13H14BrF3O2 — CID 134644305

IUPACethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3O2/c1-2-19-12(18)10-6-5-9(4-3-7-14)8-11(10)13(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyJYIQKCDVGYXFEW-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.21
Rot. Bonds5

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

ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate (PubChem CID 134644305) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
PubChem CID134644305
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Nameethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3O2/c1-2-19-12(18)10-6-5-9(4-3-7-14)8-11(10)13(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyJYIQKCDVGYXFEW-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.21
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-(difluoromethyl)benzoate
CID 134641310
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate (CID 134644305) is ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(CCCBr)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate?
The InChIKey is JYIQKCDVGYXFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c1-2-19-12(18)10-6-5-9(4-3-7-14)8-11(10)13(15,16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate?
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate has a molecular weight of 339.15 g/mol, XLogP of 4.21, 5 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).