4-(2-bromoethoxy)-2-(trifluoromethyl)aniline

C9H9BrF3NO — CID 168997372

IUPAC4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(OCCBr)cc1C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-3-4-15-6-1-2-8(14)7(5-6)9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyNMNPXCPTPJVJFZ-UHFFFAOYSA-N
MW284.08 g/mol
LogP3.06
Rot. Bonds3

About 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline

4-(2-bromoethoxy)-2-(trifluoromethyl)aniline (PubChem CID 168997372) has the molecular formula C9H9BrF3NO and a molecular weight of 284.08 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
PubChem CID168997372
Molecular FormulaC9H9BrF3NO
Molecular Weight284.08 g/mol
Exact Mass282.98
IUPAC Name4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(OCCBr)cc1C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c10-3-4-15-6-1-2-8(14)7(5-6)9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyNMNPXCPTPJVJFZ-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
CID 164576758
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
CID 164576757
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
CID 141131986
4-[2-(dimethylamino)-2-methylpropoxy]-2-(trifluoromethyl)aniline
CID 79679748
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506
4-[(3-fluorophenoxy)methyl]-2-(trifluoromethyl)aniline
CID 117220300
[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
CID 121271151
2-(2-bromoethoxy)-4-chloro-1-(trifluoromethyl)benzene
CID 134573994
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline (CID 168997372) is 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline is Nc1ccc(OCCBr)cc1C(F)(F)F.
What is the InChIKey of 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline?
The InChIKey is NMNPXCPTPJVJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c10-3-4-15-6-1-2-8(14)7(5-6)9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline?
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline has a molecular weight of 284.08 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 168997372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).