2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene

C11H12BrF3O2 — CID 113443609

IUPAC2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
SMILESCOc1ccc(OCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF3O2/c1-16-8-3-4-10(9(12)7-8)17-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyPXHXBVUWMFNBJU-UHFFFAOYSA-N
MW313.11 g/mol
LogP4.18
Rot. Bonds5

About 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene

2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene (PubChem CID 113443609) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
PubChem CID113443609
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
SMILESCOc1ccc(OCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF3O2/c1-16-8-3-4-10(9(12)7-8)17-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyPXHXBVUWMFNBJU-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 54.18
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

[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene (CID 113443609) is 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene is COc1ccc(OCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is PXHXBVUWMFNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-16-8-3-4-10(9(12)7-8)17-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene?
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 313.11 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 113443609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).