4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine

C8H7BrF4N2O — CID 19744233

IUPAC4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)(F)C(F)F)cc1N
InChIInChI=1S/C8H7BrF4N2O/c9-3-1-4(14)5(15)2-6(3)16-8(12,13)7(10)11/h1-2,7H,14-15H2
InChIKeyDZIDUKDLEINBAZ-UHFFFAOYSA-N
MW303.05 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine

4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine (PubChem CID 19744233) has the molecular formula C8H7BrF4N2O and a molecular weight of 303.05 g/mol. Its IUPAC name is 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine
PubChem CID19744233
Molecular FormulaC8H7BrF4N2O
Molecular Weight303.05 g/mol
Exact Mass301.97
IUPAC Name4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)(F)C(F)F)cc1N
InChIInChI=1S/C8H7BrF4N2O/c9-3-1-4(14)5(15)2-6(3)16-8(12,13)7(10)11/h1-2,7H,14-15H2
InChIKeyDZIDUKDLEINBAZ-UHFFFAOYSA-N
XLogP2.85
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.05
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine (CID 19744233) is 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine is Nc1cc(Br)c(OC(F)(F)C(F)F)cc1N.
What is the InChIKey of 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine?
The InChIKey is DZIDUKDLEINBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF4N2O/c9-3-1-4(14)5(15)2-6(3)16-8(12,13)7(10)11/h1-2,7H,14-15H2.
What are the key properties of 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine?
4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine has a molecular weight of 303.05 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,1,2,2-tetrafluoroethoxy)benzene-1,2-diamine is sourced from PubChem (CID 19744233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).