4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline

C9H10BrFN2 — CID 177041249

IUPAC4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(Br)c(C)c(F)c1N
InChIInChI=1S/C9H10BrFN2/c1-5-7(10)3-6(4-13-2)9(12)8(5)11/h3-4H,12H2,1-2H3/b13-4+
InChIKeyIACDTSBXNXMLBU-YIXHJXPBSA-N
MW245.09 g/mol
LogP2.53
Rot. Bonds1

About 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline

4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline (PubChem CID 177041249) has the molecular formula C9H10BrFN2 and a molecular weight of 245.09 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline
PubChem CID177041249
Molecular FormulaC9H10BrFN2
Molecular Weight245.09 g/mol
Exact Mass244.00
IUPAC Name4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(Br)c(C)c(F)c1N
InChIInChI=1S/C9H10BrFN2/c1-5-7(10)3-6(4-13-2)9(12)8(5)11/h3-4H,12H2,1-2H3/b13-4+
InChIKeyIACDTSBXNXMLBU-YIXHJXPBSA-N
XLogP2.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline?
The IUPAC name of 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline (CID 177041249) is 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline is C/N=C/c1cc(Br)c(C)c(F)c1N.
What is the InChIKey of 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline?
The InChIKey is IACDTSBXNXMLBU-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H10BrFN2/c1-5-7(10)3-6(4-13-2)9(12)8(5)11/h3-4H,12H2,1-2H3/b13-4+.
What are the key properties of 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline?
4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline has a molecular weight of 245.09 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-methyl-6-(methyliminomethyl)aniline is sourced from PubChem (CID 177041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).