4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine

C11H11BrFN3O — CID 66109553

IUPAC4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(F)c(Br)cc2N)no1
InChIInChI=1S/C11H11BrFN3O/c1-6-2-7(16-17-6)5-15-11-4-9(13)8(12)3-10(11)14/h2-4,15H,5,14H2,1H3
InChIKeyLEAODMNHBLOUNU-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.08
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 66109553) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
PubChem CID66109553
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(F)c(Br)cc2N)no1
InChIInChI=1S/C11H11BrFN3O/c1-6-2-7(16-17-6)5-15-11-4-9(13)8(12)3-10(11)14/h2-4,15H,5,14H2,1H3
InChIKeyLEAODMNHBLOUNU-UHFFFAOYSA-N
XLogP3.08
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine (CID 66109553) is 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine is Cc1cc(CNc2cc(F)c(Br)cc2N)no1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is LEAODMNHBLOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-6-2-7(16-17-6)5-15-11-4-9(13)8(12)3-10(11)14/h2-4,15H,5,14H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 300.13 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66109553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).