1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane

C13H23BrFN — CID 143672959

IUPAC1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane
SMILESCC.CCCCN.Cc1ccc(Br)c(F)c1
InChIInChI=1S/C7H6BrF.C4H11N.C2H6/c1-5-2-3-6(8)7(9)4-5;1-2-3-4-5;1-2/h2-4H,1H3;2-5H2,1H3;1-2H3
InChIKeyJVRZTLUHNSCECG-UHFFFAOYSA-N
MW292.24 g/mol
LogP4.67
Rot. Bonds2

About 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane

1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane (PubChem CID 143672959) has the molecular formula C13H23BrFN and a molecular weight of 292.24 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane
PubChem CID143672959
Molecular FormulaC13H23BrFN
Molecular Weight292.24 g/mol
Exact Mass291.10
IUPAC Name1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane
SMILESCC.CCCCN.Cc1ccc(Br)c(F)c1
InChIInChI=1S/C7H6BrF.C4H11N.C2H6/c1-5-2-3-6(8)7(9)4-5;1-2-3-4-5;1-2/h2-4H,1H3;2-5H2,1H3;1-2H3
InChIKeyJVRZTLUHNSCECG-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane?
The IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane (CID 143672959) is 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane.
What is the SMILES notation for 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane?
The canonical SMILES for 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane is CC.CCCCN.Cc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane?
The InChIKey is JVRZTLUHNSCECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF.C4H11N.C2H6/c1-5-2-3-6(8)7(9)4-5;1-2-3-4-5;1-2/h2-4H,1H3;2-5H2,1H3;1-2H3.
What are the key properties of 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane?
1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane has a molecular weight of 292.24 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-methylbenzene;butan-1-amine;ethane is sourced from PubChem (CID 143672959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).