aniline;1,2-dibromo-4-fluorobenzene

C12H10Br2FN — CID 159235345

IUPACaniline;1,2-dibromo-4-fluorobenzene
SMILESFc1ccc(Br)c(Br)c1.Nc1ccccc1
InChIInChI=1S/C6H3Br2F.C6H7N/c7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyKTKBEAKZEAKHRT-UHFFFAOYSA-N
MW347.03 g/mol
LogP4.62
Rot. Bonds

About aniline;1,2-dibromo-4-fluorobenzene

aniline;1,2-dibromo-4-fluorobenzene (PubChem CID 159235345) has the molecular formula C12H10Br2FN and a molecular weight of 347.03 g/mol. Its IUPAC name is aniline;1,2-dibromo-4-fluorobenzene.

Molecular Properties

Compound Nameaniline;1,2-dibromo-4-fluorobenzene
PubChem CID159235345
Molecular FormulaC12H10Br2FN
Molecular Weight347.03 g/mol
Exact Mass344.92
IUPAC Nameaniline;1,2-dibromo-4-fluorobenzene
SMILESFc1ccc(Br)c(Br)c1.Nc1ccccc1
InChIInChI=1S/C6H3Br2F.C6H7N/c7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyKTKBEAKZEAKHRT-UHFFFAOYSA-N
XLogP4.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;1,2-dibromo-4-fluorobenzene?
The IUPAC name of aniline;1,2-dibromo-4-fluorobenzene (CID 159235345) is aniline;1,2-dibromo-4-fluorobenzene.
What is the SMILES notation for aniline;1,2-dibromo-4-fluorobenzene?
The canonical SMILES for aniline;1,2-dibromo-4-fluorobenzene is Fc1ccc(Br)c(Br)c1.Nc1ccccc1.
What is the InChIKey of aniline;1,2-dibromo-4-fluorobenzene?
The InChIKey is KTKBEAKZEAKHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2F.C6H7N/c7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2.
What are the key properties of aniline;1,2-dibromo-4-fluorobenzene?
aniline;1,2-dibromo-4-fluorobenzene has a molecular weight of 347.03 g/mol, XLogP of 4.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1,2-dibromo-4-fluorobenzene is sourced from PubChem (CID 159235345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).