5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline

C11H13BrF3NO — CID 115513015

IUPAC5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-7-5-8(12)6-9(16)10(7)17-4-2-3-11(13,14)15/h5-6H,2-4,16H2,1H3
InChIKeyCOFJCUQROPKOGG-UHFFFAOYSA-N
MW312.13 g/mol
LogP4.06
Rot. Bonds4

About 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline

5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline (PubChem CID 115513015) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
PubChem CID115513015
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-7-5-8(12)6-9(16)10(7)17-4-2-3-11(13,14)15/h5-6H,2-4,16H2,1H3
InChIKeyCOFJCUQROPKOGG-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline
CID 79842991
5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline?
The IUPAC name of 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline (CID 115513015) is 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline.
What is the SMILES notation for 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline?
The canonical SMILES for 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline is Cc1cc(Br)cc(N)c1OCCCC(F)(F)F.
What is the InChIKey of 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline?
The InChIKey is COFJCUQROPKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-7-5-8(12)6-9(16)10(7)17-4-2-3-11(13,14)15/h5-6H,2-4,16H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline?
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline has a molecular weight of 312.13 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline is sourced from PubChem (CID 115513015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).