2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene

C15H20BrF3O — CID 164668209

IUPAC2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(OCCCCBr)C(F)(F)F)c(C)c1
InChIInChI=1S/C15H20BrF3O/c1-10-8-11(2)13(12(3)9-10)14(15(17,18)19)20-7-5-4-6-16/h8-9,14H,4-7H2,1-3H3
InChIKeyUGRJQYFEMATLLY-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.41
Rot. Bonds6

About 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene

2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene (PubChem CID 164668209) has the molecular formula C15H20BrF3O and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene
PubChem CID164668209
Molecular FormulaC15H20BrF3O
Molecular Weight353.22 g/mol
Exact Mass352.06
IUPAC Name2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(OCCCCBr)C(F)(F)F)c(C)c1
InChIInChI=1S/C15H20BrF3O/c1-10-8-11(2)13(12(3)9-10)14(15(17,18)19)20-7-5-4-6-16/h8-9,14H,4-7H2,1-3H3
InChIKeyUGRJQYFEMATLLY-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethylstyrene oxide
CID 159631
Benzene, 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)-
CID 11152316
5-(Bromomethyl)-1,3-dihydro-2-benzofuran
CID 58200106
[4-(Trifluoromethyl)benzyl]isopropyl ether
CID 70810457
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-isopropylbenzyl dodecyl
CID 30567
Ether, alpha-(bromomethyl)-p-tert-butylbenzyl octyl
CID 30568
Ether, alpha-(bromomethyl)-p-hexylbenzyl 2-ethylhexyl
CID 30569
1-(2-Bromo-1-butoxyethyl)-4-octylbenzene
CID 30570
1-(2-Bromo-1-butoxyethyl)-4-cyclopentylbenzene
CID 30571
Ether, alpha-(bromomethyl)-p-cyclopentylbenzyl pentyl
CID 30572
Ether, alpha-(bromomethyl)-p-cyclopentylbenzyl octyl
CID 30573

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene (CID 164668209) is 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C(OCCCCBr)C(F)(F)F)c(C)c1.
What is the InChIKey of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene?
The InChIKey is UGRJQYFEMATLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3O/c1-10-8-11(2)13(12(3)9-10)14(15(17,18)19)20-7-5-4-6-16/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene?
2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene has a molecular weight of 353.22 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 164668209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).