2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline

C16H13BrClF2N — CID 43635249

IUPAC2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NC2CC(c3ccccc3Cl)C2)c(Br)c1
InChIInChI=1S/C16H13BrClF2N/c17-13-7-10(19)8-15(20)16(13)21-11-5-9(6-11)12-3-1-2-4-14(12)18/h1-4,7-9,11,21H,5-6H2
InChIKeyPMFFGSKNPXYIDK-UHFFFAOYSA-N
MW372.64 g/mol
LogP5.74
Rot. Bonds3

About 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline

2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline (PubChem CID 43635249) has the molecular formula C16H13BrClF2N and a molecular weight of 372.64 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
PubChem CID43635249
Molecular FormulaC16H13BrClF2N
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NC2CC(c3ccccc3Cl)C2)c(Br)c1
InChIInChI=1S/C16H13BrClF2N/c17-13-7-10(19)8-15(20)16(13)21-11-5-9(6-11)12-3-1-2-4-14(12)18/h1-4,7-9,11,21H,5-6H2
InChIKeyPMFFGSKNPXYIDK-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline 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 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline (CID 43635249) is 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline is Fc1cc(F)c(NC2CC(c3ccccc3Cl)C2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline?
The InChIKey is PMFFGSKNPXYIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF2N/c17-13-7-10(19)8-15(20)16(13)21-11-5-9(6-11)12-3-1-2-4-14(12)18/h1-4,7-9,11,21H,5-6H2.
What are the key properties of 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline?
2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline has a molecular weight of 372.64 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline is sourced from PubChem (CID 43635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).