2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene

C12H14BrF3O — CID 118841491

IUPAC2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
SMILESCCc1cccc(OC(F)(F)F)c1CCCBr
InChIInChI=1S/C12H14BrF3O/c1-2-9-5-3-7-11(17-12(14,15)16)10(9)6-4-8-13/h3,5,7H,2,4,6,8H2,1H3
InChIKeyDGASZFMPGGXTBF-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.48
Rot. Bonds5

About 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene

2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene (PubChem CID 118841491) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
PubChem CID118841491
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
SMILESCCc1cccc(OC(F)(F)F)c1CCCBr
InChIInChI=1S/C12H14BrF3O/c1-2-9-5-3-7-11(17-12(14,15)16)10(9)6-4-8-13/h3,5,7H,2,4,6,8H2,1H3
InChIKeyDGASZFMPGGXTBF-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene (CID 118841491) is 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene is CCc1cccc(OC(F)(F)F)c1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene?
The InChIKey is DGASZFMPGGXTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-2-9-5-3-7-11(17-12(14,15)16)10(9)6-4-8-13/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene?
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene has a molecular weight of 311.14 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 118841491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).