5-bromo-4-fluoro-2-methylaniline

C7H7BrFN — CID 2782786

IUPAC5-bromo-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1N
InChIInChI=1S/C7H7BrFN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
InChIKeyDNCLVDGUXUSPTL-UHFFFAOYSA-N
MW204.04 g/mol
LogP2.48
Rot. Bonds

About 5-bromo-4-fluoro-2-methylaniline

5-bromo-4-fluoro-2-methylaniline (PubChem CID 2782786) has the molecular formula C7H7BrFN and a molecular weight of 204.04 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methylaniline
PubChem CID2782786
Molecular FormulaC7H7BrFN
Molecular Weight204.04 g/mol
Exact Mass202.97
IUPAC Name5-bromo-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1N
InChIInChI=1S/C7H7BrFN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
InChIKeyDNCLVDGUXUSPTL-UHFFFAOYSA-N
XLogP2.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-4-fluoro-2-methylaniline (CID 2782786) is 5-bromo-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-fluoro-2-methylaniline?
The InChIKey is DNCLVDGUXUSPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-methylaniline?
5-bromo-4-fluoro-2-methylaniline has a molecular weight of 204.04 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methylaniline is sourced from PubChem (CID 2782786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).