4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine

C12H6BrF11N2O — CID 54414579

IUPAC4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C12H6BrF11N2O/c13-3-1-4(25)5(26)2-6(3)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-2H,25-26H2
InChIKeyVWMOGMQRFKPYKF-UHFFFAOYSA-N
MW483.08 g/mol
LogP5.57
Rot. Bonds5

About 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine

4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine (PubChem CID 54414579) has the molecular formula C12H6BrF11N2O and a molecular weight of 483.08 g/mol. Its IUPAC name is 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine
PubChem CID54414579
Molecular FormulaC12H6BrF11N2O
Molecular Weight483.08 g/mol
Exact Mass481.95
IUPAC Name4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C12H6BrF11N2O/c13-3-1-4(25)5(26)2-6(3)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-2H,25-26H2
InChIKeyVWMOGMQRFKPYKF-UHFFFAOYSA-N
XLogP5.57
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine (CID 54414579) is 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine is Nc1cc(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1N.
What is the InChIKey of 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine?
The InChIKey is VWMOGMQRFKPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF11N2O/c13-3-1-4(25)5(26)2-6(3)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-2H,25-26H2.
What are the key properties of 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine?
4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine has a molecular weight of 483.08 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,2-diamine is sourced from PubChem (CID 54414579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).