2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline

C8H6BrF4NO — CID 87396327

IUPAC2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline
SMILESNc1ccccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C8H6BrF4NO/c9-7(10,11)8(12,13)15-6-4-2-1-3-5(6)14/h1-4H,14H2
InChIKeyMEXDIRZWOLHUIX-UHFFFAOYSA-N
MW288.04 g/mol
LogP3.23
Rot. Bonds3

About 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline

2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline (PubChem CID 87396327) has the molecular formula C8H6BrF4NO and a molecular weight of 288.04 g/mol. Its IUPAC name is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline.

Molecular Properties

Compound Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline
PubChem CID87396327
Molecular FormulaC8H6BrF4NO
Molecular Weight288.04 g/mol
Exact Mass286.96
IUPAC Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline
SMILESNc1ccccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C8H6BrF4NO/c9-7(10,11)8(12,13)15-6-4-2-1-3-5(6)14/h1-4H,14H2
InChIKeyMEXDIRZWOLHUIX-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 53.23
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
CID 139854943
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
2-(1-amino-2-methylpropan-2-yl)oxyaniline
CID 117095493
2-[2-[2-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338600
2-(2-aminophenoxy)peroxyaniline
CID 15807265
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
2-[2-(2-aminophenoxy)propan-2-yl]phenol
CID 139654636
2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone
CID 88695083
2-methoxyaniline;dihydrochloride
CID 69020746
2-amino-6-(trifluoromethoxy)benzamide
CID 119018163

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline?
The IUPAC name of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline (CID 87396327) is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline.
What is the SMILES notation for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline?
The canonical SMILES for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline is Nc1ccccc1OC(F)(F)C(F)(F)Br.
What is the InChIKey of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline?
The InChIKey is MEXDIRZWOLHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO/c9-7(10,11)8(12,13)15-6-4-2-1-3-5(6)14/h1-4H,14H2.
What are the key properties of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline?
2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline has a molecular weight of 288.04 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline is sourced from PubChem (CID 87396327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).