2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C12H14BrF3O2 — CID 54961869

IUPAC2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1ccc(OCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3O2/c1-9-3-4-11(10(13)7-9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYZPCPNRGYAGNCZ-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.11
Rot. Bonds6

About 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 54961869) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID54961869
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1ccc(OCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3O2/c1-9-3-4-11(10(13)7-9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYZPCPNRGYAGNCZ-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 61490332
2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 54961869) is 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Cc1ccc(OCCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is YZPCPNRGYAGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-9-3-4-11(10(13)7-9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 327.14 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 54961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).