5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline

C11H12BrF4NO2 — CID 103482862

IUPAC5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
SMILESNc1cc(Br)c(F)cc1OCCCOCC(F)(F)F
InChIInChI=1S/C11H12BrF4NO2/c12-7-4-9(17)10(5-8(7)13)19-3-1-2-18-6-11(14,15)16/h4-5H,1-3,6,17H2
InChIKeyCOYDNHSIRHHYNB-UHFFFAOYSA-N
MW346.12 g/mol
LogP3.52
Rot. Bonds6

About 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline

5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline (PubChem CID 103482862) has the molecular formula C11H12BrF4NO2 and a molecular weight of 346.12 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
PubChem CID103482862
Molecular FormulaC11H12BrF4NO2
Molecular Weight346.12 g/mol
Exact Mass345.00
IUPAC Name5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
SMILESNc1cc(Br)c(F)cc1OCCCOCC(F)(F)F
InChIInChI=1S/C11H12BrF4NO2/c12-7-4-9(17)10(5-8(7)13)19-3-1-2-18-6-11(14,15)16/h4-5H,1-3,6,17H2
InChIKeyCOYDNHSIRHHYNB-UHFFFAOYSA-N
XLogP3.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-Bromo-2-methoxyaniline
CID 3585328
5-Bromo-2-ethoxyaniline
CID 12423928
5-Bromo-2-isopropoxyaniline
CID 28401805
5-Bromo-2-(trifluoromethoxy)aniline
CID 2779367
4-Bromo-2-ethoxyaniline
CID 15555502
4-Fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 16791924
5-Bromo-2-(prop-2-en-1-yloxy)aniline
CID 21075371
3-Bromo-5-fluoro-2-methoxyaniline
CID 43216656
5-Bromo-2-(difluoromethoxy)aniline
CID 50989653
2-(2,2-Difluoroethoxy)-4-fluoroaniline
CID 60921478
3-Bromo-5-fluoro-2-methoxyaniline hydrochloride
CID 74889930
3-Bromo-2-fluoro-6-methoxyaniline
CID 83409859

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline (CID 103482862) is 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline is Nc1cc(Br)c(F)cc1OCCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline?
The InChIKey is COYDNHSIRHHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO2/c12-7-4-9(17)10(5-8(7)13)19-3-1-2-18-6-11(14,15)16/h4-5H,1-3,6,17H2.
What are the key properties of 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline?
5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline has a molecular weight of 346.12 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline is sourced from PubChem (CID 103482862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).