4-bromo-3-fluoro-5-methylaniline

C7H7BrFN — CID 56604212

IUPAC4-bromo-3-fluoro-5-methylaniline
SMILESCc1cc(N)cc(F)c1Br
InChIInChI=1S/C7H7BrFN/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,10H2,1H3
InChIKeyWTNCRDVVJCQOOF-UHFFFAOYSA-N
MW204.04 g/mol
LogP2.48
Rot. Bonds

About 4-bromo-3-fluoro-5-methylaniline

4-bromo-3-fluoro-5-methylaniline (PubChem CID 56604212) has the molecular formula C7H7BrFN and a molecular weight of 204.04 g/mol. Its IUPAC name is 4-bromo-3-fluoro-5-methylaniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-5-methylaniline
PubChem CID56604212
Molecular FormulaC7H7BrFN
Molecular Weight204.04 g/mol
Exact Mass202.97
IUPAC Name4-bromo-3-fluoro-5-methylaniline
SMILESCc1cc(N)cc(F)c1Br
InChIInChI=1S/C7H7BrFN/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,10H2,1H3
InChIKeyWTNCRDVVJCQOOF-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 4-bromo-3-fluoro-5-methylaniline?
The IUPAC name of 4-bromo-3-fluoro-5-methylaniline (CID 56604212) is 4-bromo-3-fluoro-5-methylaniline.
What is the SMILES notation for 4-bromo-3-fluoro-5-methylaniline?
The canonical SMILES for 4-bromo-3-fluoro-5-methylaniline is Cc1cc(N)cc(F)c1Br.
What is the InChIKey of 4-bromo-3-fluoro-5-methylaniline?
The InChIKey is WTNCRDVVJCQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,10H2,1H3.
What are the key properties of 4-bromo-3-fluoro-5-methylaniline?
4-bromo-3-fluoro-5-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 4-bromo-3-fluoro-5-methylaniline is sourced from PubChem (CID 56604212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).