4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

C10H9BrF5NO — CID 103843080

IUPAC4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESFc1cc(NCCOCC(F)(F)F)c(F)cc1Br
InChIInChI=1S/C10H9BrF5NO/c11-6-3-8(13)9(4-7(6)12)17-1-2-18-5-10(14,15)16/h3-4,17H,1-2,5H2
InChIKeyYTEHHZAIYMSHGG-UHFFFAOYSA-N
MW334.08 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (PubChem CID 103843080) has the molecular formula C10H9BrF5NO and a molecular weight of 334.08 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
PubChem CID103843080
Molecular FormulaC10H9BrF5NO
Molecular Weight334.08 g/mol
Exact Mass332.98
IUPAC Name4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESFc1cc(NCCOCC(F)(F)F)c(F)cc1Br
InChIInChI=1S/C10H9BrF5NO/c11-6-3-8(13)9(4-7(6)12)17-1-2-18-5-10(14,15)16/h3-4,17H,1-2,5H2
InChIKeyYTEHHZAIYMSHGG-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.08
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 107591892
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961611
1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207615
2-[2-(2,4,5-trifluoroanilino)ethoxy]ethanol
CID 62815209
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207612
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(trifluoromethyl)aniline
CID 61492201
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 63827205

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (CID 103843080) is 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is Fc1cc(NCCOCC(F)(F)F)c(F)cc1Br.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The InChIKey is YTEHHZAIYMSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF5NO/c11-6-3-8(13)9(4-7(6)12)17-1-2-18-5-10(14,15)16/h3-4,17H,1-2,5H2.
What are the key properties of 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline has a molecular weight of 334.08 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is sourced from PubChem (CID 103843080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).