3-bromo-4-fluoro-2-methylaniline;hydrochloride

C7H8BrClFN — CID 172829925

IUPAC3-bromo-4-fluoro-2-methylaniline;hydrochloride
SMILESCc1c(N)ccc(F)c1Br.Cl
InChIInChI=1S/C7H7BrFN.ClH/c1-4-6(10)3-2-5(9)7(4)8;/h2-3H,10H2,1H3;1H
InChIKeyVJKFZBUQUGXLHR-UHFFFAOYSA-N
MW240.50 g/mol
LogP2.90
Rot. Bonds

About 3-bromo-4-fluoro-2-methylaniline;hydrochloride

3-bromo-4-fluoro-2-methylaniline;hydrochloride (PubChem CID 172829925) has the molecular formula C7H8BrClFN and a molecular weight of 240.50 g/mol. Its IUPAC name is 3-bromo-4-fluoro-2-methylaniline;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-fluoro-2-methylaniline;hydrochloride
PubChem CID172829925
Molecular FormulaC7H8BrClFN
Molecular Weight240.50 g/mol
Exact Mass238.95
IUPAC Name3-bromo-4-fluoro-2-methylaniline;hydrochloride
SMILESCc1c(N)ccc(F)c1Br.Cl
InChIInChI=1S/C7H7BrFN.ClH/c1-4-6(10)3-2-5(9)7(4)8;/h2-3H,10H2,1H3;1H
InChIKeyVJKFZBUQUGXLHR-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.50
LogP ≤ 52.90
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 3-bromo-4-fluoro-2-methylaniline;hydrochloride?
The IUPAC name of 3-bromo-4-fluoro-2-methylaniline;hydrochloride (CID 172829925) is 3-bromo-4-fluoro-2-methylaniline;hydrochloride.
What is the SMILES notation for 3-bromo-4-fluoro-2-methylaniline;hydrochloride?
The canonical SMILES for 3-bromo-4-fluoro-2-methylaniline;hydrochloride is Cc1c(N)ccc(F)c1Br.Cl.
What is the InChIKey of 3-bromo-4-fluoro-2-methylaniline;hydrochloride?
The InChIKey is VJKFZBUQUGXLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN.ClH/c1-4-6(10)3-2-5(9)7(4)8;/h2-3H,10H2,1H3;1H.
What are the key properties of 3-bromo-4-fluoro-2-methylaniline;hydrochloride?
3-bromo-4-fluoro-2-methylaniline;hydrochloride has a molecular weight of 240.50 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-2-methylaniline;hydrochloride is sourced from PubChem (CID 172829925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).