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

C13H14BrF3O2 — CID 134644303

IUPACethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1CCCBr
InChIInChI=1S/C13H14BrF3O2/c1-2-19-12(18)11-6-5-10(13(15,16)17)8-9(11)4-3-7-14/h5-6,8H,2-4,7H2,1H3
InChIKeyNIIPWLJMFKRGSN-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.21
Rot. Bonds5

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

ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate (PubChem CID 134644303) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
PubChem CID134644303
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Nameethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1CCCBr
InChIInChI=1S/C13H14BrF3O2/c1-2-19-12(18)11-6-5-10(13(15,16)17)8-9(11)4-3-7-14/h5-6,8H,2-4,7H2,1H3
InChIKeyNIIPWLJMFKRGSN-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-(trifluoromethyl)benzoate
CID 134644305
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate (CID 134644303) is ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate?
The InChIKey is NIIPWLJMFKRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c1-2-19-12(18)11-6-5-10(13(15,16)17)8-9(11)4-3-7-14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate?
ethyl 2-(3-bromopropyl)-4-(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 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).