4-bromo-2-fluoro-5-methylaniline;ethane

C9H13BrFN — CID 177009828

IUPAC4-bromo-2-fluoro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C7H7BrFN.C2H6/c1-4-2-7(10)6(9)3-5(4)8;1-2/h2-3H,10H2,1H3;1-2H3
InChIKeyQGGNGTFTDHJNIK-UHFFFAOYSA-N
MW234.11 g/mol
LogP3.51
Rot. Bonds

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

4-bromo-2-fluoro-5-methylaniline;ethane (PubChem CID 177009828) has the molecular formula C9H13BrFN and a molecular weight of 234.11 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-methylaniline;ethane.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-methylaniline;ethane
PubChem CID177009828
Molecular FormulaC9H13BrFN
Molecular Weight234.11 g/mol
Exact Mass233.02
IUPAC Name4-bromo-2-fluoro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C7H7BrFN.C2H6/c1-4-2-7(10)6(9)3-5(4)8;1-2/h2-3H,10H2,1H3;1-2H3
InChIKeyQGGNGTFTDHJNIK-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 53.51
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-2-fluoro-5-methylaniline;ethane?
The IUPAC name of 4-bromo-2-fluoro-5-methylaniline;ethane (CID 177009828) is 4-bromo-2-fluoro-5-methylaniline;ethane.
What is the SMILES notation for 4-bromo-2-fluoro-5-methylaniline;ethane?
The canonical SMILES for 4-bromo-2-fluoro-5-methylaniline;ethane is CC.Cc1cc(N)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-methylaniline;ethane?
The InChIKey is QGGNGTFTDHJNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN.C2H6/c1-4-2-7(10)6(9)3-5(4)8;1-2/h2-3H,10H2,1H3;1-2H3.
What are the key properties of 4-bromo-2-fluoro-5-methylaniline;ethane?
4-bromo-2-fluoro-5-methylaniline;ethane has a molecular weight of 234.11 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-methylaniline;ethane is sourced from PubChem (CID 177009828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).