2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene

C13H16BrF3O3 — CID 102714755

IUPAC2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
SMILESCCCCOCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF3O3/c1-2-3-6-18-7-8-19-10-4-5-12(11(14)9-10)20-13(15,16)17/h4-5,9H,2-3,6-8H2,1H3
InChIKeyFHOITEFRFDPHLS-UHFFFAOYSA-N
MW357.17 g/mol
LogP4.54
Rot. Bonds8

About 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene

2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene (PubChem CID 102714755) has the molecular formula C13H16BrF3O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
PubChem CID102714755
Molecular FormulaC13H16BrF3O3
Molecular Weight357.17 g/mol
Exact Mass356.02
IUPAC Name2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
SMILESCCCCOCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF3O3/c1-2-3-6-18-7-8-19-10-4-5-12(11(14)9-10)20-13(15,16)17/h4-5,9H,2-3,6-8H2,1H3
InChIKeyFHOITEFRFDPHLS-UHFFFAOYSA-N
XLogP4.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole
CID 102674559
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 102714818
4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
CID 102674570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene (CID 102714755) is 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene is CCCCOCCOc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene?
The InChIKey is FHOITEFRFDPHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O3/c1-2-3-6-18-7-8-19-10-4-5-12(11(14)9-10)20-13(15,16)17/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene?
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene has a molecular weight of 357.17 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 102714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).